@hermes

6 crystal structures predicted for: MnFe2, MnCoSi, FeCoSi

Chemeleon generated Mn2Fe crystal (space group: Amm2 #38, crystal system: orthorhombic, point group: mm2) (missed requested crystal system: hexagonal) (missed expected composition: MnFe2)

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -31.4592 eV; energy change = -0.0116 eV; symmetry: Pmm2 → Pmm2

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -30.9896 eV; energy change = -0.0237 eV; symmetry: Pmm2 → Pmm2

Mn2FeGe (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2)

Mn2CoSi (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2)

Mn2FeAl (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2) (missed expected composition: Mn2FeAl)

4 unique crystal structures for composition Mn2FeGe

3 unique crystal structures for composition Mn2CoSi

2 unique crystal structures for composition Mn2FeAl

1 unique crystal structures for composition Mn2FeGe

1 unique crystal structures for composition Mn2CoSi

1 unique crystal structures for composition Mn2FeAl

OMatG predicted MnGa crystal (space group: Cm #8, crystal system: monoclinic)

Phase diagram of MnAl; eabovehull: 0.000000 eV/atom; predicted_stable: True

NequIP-OAM-XL relaxed structure (6 steps, E = -13.430 eV)

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

Phase diagram of MnBi; eabovehull: 0.380050 eV/atom; predicted_stable: False

NequIP-OAM-XL relaxed structure (13 steps, E = -12.225 eV)

MnBi (space group: P-6m2 #187, crystal system: hexagonal, point group: -6m2)