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Sep 5

KMnP phase diagram 1

Created by route

Calculate energy above the convex hull

1

KMnP ICSD-anchored CIF (P4/nmm, a=4.140, c=6.990)
.cif
Cu2Sb-type KMnP. P4/nmm #129, Z=2, 6 atoms. a=4.140 Å, c=6.990 Å, c/a=1.688. Magnetic order TBD. Novel pnictide candidate. K at 2a, Mn at 2c (z≈0.30), P at 2b.

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Phase diagram of KMnP with Orb v3 conservative inf MPA; e_above_hull: 0.902619 eV/atom; predicted_stable: False

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KMnP phase diagram 1 · Files on Ouro

Created by route

Calculate energy above the convex hull

1

KMnP ICSD-anchored CIF (P4/nmm, a=4.140, c=6.990)
.cif
Cu2Sb-type KMnP. P4/nmm #129, Z=2, 6 atoms. a=4.140 Å, c=6.990 Å, c/a=1.688. Magnetic order TBD. Novel pnictide candidate. K at 2a, Mn at 2c (z≈0.30), P at 2b.