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Phase diagram of ZrFe10Si2N; eabovehull: 0.887248 eV/atom; predicted_stable: False

ZrFe10Si2N (Pm)

ZrFe10Si2N (requested SG: P4/mmm #123, calculated SG: Pm #6, optimized: 135 steps, cell relaxed (isotropic))

ZrFe10Si2N (P1)

ZrFe10Si2N (requested SG: P4/mmm #123, calculated SG: P1 #1, optimized: 172 steps, cell relaxed (isotropic))

VFe2Co (Pm)

MatterGen generated VFe2Co crystal (space group: Pm #6, crystal system: monoclinic)

VFeCo (P1)

Chemeleon generated VFeCo crystal (space group: P1 #1, crystal system: triclinic, point group: 1) (missed requested crystal system: tetragonal) (missed expected composition: FeCoV)

Fe16Co4Ge4B8 (Cm)

Fe16Co4Ge4B8 (requested SG: I4/mcm #140, calculated SG: Cm #8, optimized: 400 steps, cell relaxed (isotropic))

Fe6SnGeN2 phase diagram 1

Phase diagram of Fe6SnGeN2; eabovehull: 0.167325 eV/atom; predicted_stable: False

Fe6SnGeN2 (P4/mmm) 1 - relaxed

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -75.2585 eV; energy change = -92.6044 eV; symmetry: P4/mmm → P4mm

Fe6SnGeN2 (P4/mmm) 1

Fe6SnGeN2 (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

Fe6SnGeN2 phase diagram

Phase diagram of Fe6SnGeN2; eabovehull: 0.066858 eV/atom; predicted_stable: False

Fe6SnGeN2 (P1)

Fe6SnGeN2 (requested SG: P4/mmm #123, calculated SG: P1 #1, optimized: 93 steps, cell relaxed (isotropic))

Fe6SnGeN2 (P4/mmm)

Fe6SnGeN2 (requested space group: P4/mmm #123, optimized: 34 steps, cell relaxed (isotropic))

CrFe9(B2P)2 phase diagram 1

Phase diagram of CrFe9(B2P)2; eabovehull: 0.498040 eV/atom; predicted_stable: False

CrFe9(B2P)2 phase diagram

Phase diagram of CrFe9(B2P)2; eabovehull: 0.376558 eV/atom; predicted_stable: False

Fe9Cr1B4P2 (P1) 1

Fe9Cr1B4P2 (requested SG: P-62m #189, calculated SG: P1 #1, optimized: 173 steps, cell relaxed (isotropic))

Fe9Cr1B4P2 (P1)

Fe9Cr1B4P2 (requested SG: P-62m #189, calculated SG: P1 #1, optimized: 104 steps, cell relaxed (isotropic))

Fe17Mo3N14 phase diagram 1

Phase diagram of Fe17Mo3N14; eabovehull: 0.238593 eV/atom; predicted_stable: False

Fe17Mo3N14 (P1) - relaxed

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -289.8464 eV; energy change = -4.5282 eV; symmetry: P1 → P1

Fe17Mo3N14 phase diagram

Phase diagram of Fe17Mo3N14; eabovehull: 0.231463 eV/atom; predicted_stable: False

Fe17Mo3N14 (P1)

Chemeleon generated Fe17Mo3N14 crystal (space group: P1 #1, crystal system: triclinic, point group: 1) (missed requested crystal system: orthorhombic) (missed expected composition: Fe16Mo2N16)