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Phase diagram of Fe5SiB2; eabovehull: 0.318715 eV/atom; predicted_stable: False

Fe5SiB2 (Cm) 2

Fe5SiB2 (requested SG: P-4m2 #115, calculated SG: Cm #8, optimized: 387 steps, cell relaxed (isotropic))

Fe4CrPB2 (Cm) - phonon dispersion

Image file

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.20 THz

Fe5B2P phase diagram 11

Phase diagram of Fe5B2P; eabovehull: 0.407562 eV/atom; predicted_stable: False

Fe5PB2 (P2)

Fe5PB2 (requested SG: P-4m2 #115, calculated SG: P2 #3, optimized: 87 steps, cell relaxed (isotropic))

MnFe4B2P phase diagram 4

Phase diagram of MnFe4B2P; eabovehull: 5.404703 eV/atom; predicted_stable: False

Fe4MnPB2 (P1) 1

Fe4MnPB2 (requested SG: P-4m2 #115, calculated SG: P1 #1, optimized: 135 steps, cell relaxed (isotropic))

Fe4NiB2P phase diagram

Phase diagram of Fe4NiB2P; eabovehull: 0.532215 eV/atom; predicted_stable: False

Fe4NiPB2 (P-4m2)

Fe4NiPB2 (requested space group: P-4m2 #115, optimized: 400 steps, cell relaxed (isotropic))

TiFe4SiB2 phase diagram 2

Phase diagram of TiFe4SiB2; eabovehull: 0.196961 eV/atom; predicted_stable: False

Fe4TiSiB2 (P1)

Fe4TiSiB2 (requested SG: P-4m2 #115, calculated SG: P1 #1, optimized: 125 steps, cell relaxed (isotropic))

Fe5SiB2 phase diagram 23

Phase diagram of Fe5SiB2; eabovehull: 1.657498 eV/atom; predicted_stable: False

Fe5SiB2 (P4/mmm) 12

Fe5SiB2 (requested SG: P-4m2 #115, calculated SG: P4/mmm #123, optimized: 19 steps, cell relaxed (isotropic))

VFe4SiB2 phase diagram 2

Phase diagram of VFe4SiB2; eabovehull: 0.344764 eV/atom; predicted_stable: False

Fe4VSiB2 (Pmm2)

Fe4VSiB2 (requested SG: P-4m2 #115, calculated SG: Pmm2 #25, optimized: 97 steps, cell relaxed (isotropic))

Fe5B2P phase diagram 10

Phase diagram of Fe5B2P; eabovehull: 0.300288 eV/atom; predicted_stable: False

Fe5PB2 (P1) 3

Fe5PB2 (requested SG: P-4m2 #115, calculated SG: P1 #1, optimized: 295 steps, cell relaxed (isotropic))

CrFe4B2P phase diagram 1

Phase diagram of CrFe4B2P; eabovehull: 0.275877 eV/atom; predicted_stable: False

Fe4CrPB2 (Cm)

Fe4CrPB2 (requested SG: P-4m2 #115, calculated SG: Cm #8, optimized: 165 steps, cell relaxed (isotropic))

MnFe4GeB2 phase diagram

Phase diagram of MnFe4GeB2; eabovehull: 0.583501 eV/atom; predicted_stable: False