Material:

FeMoP

ID:

MMD-2098

Explore database:

Compounds with the same formula: FeMoP (1 entry found)
Compounds with the same elements: Fe-Mo-P (2 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

FeMoP

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.9234

b (Å)

3.6658

c (Å)

6.7327

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

146.193

Density (g/cm3)

8.303

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-599.8 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: FeMoP

1 entry found

Compounds with the same elements: Fe-Mo-P

2 entries found

Binary compounds in Fe-Mo system

7 entries found

Binary compounds in Fe-P system

11 entries found

Binary compounds in Mo-P system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.02 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4c 0.250000 0.860635 0.937812 0.00 . .
2 Fe 4c 0.250000 0.360635 0.562188 0.00 . .
3 Fe 4c 0.750000 0.139365 0.062188 0.00 . .
4 Fe 4c 0.750000 0.639365 0.437812 0.00 . .
5 Mo 4c 0.250000 0.972087 0.327038 0.00 . .
6 Mo 4c 0.250000 0.472087 0.172962 0.00 . .
7 Mo 4c 0.750000 0.027913 0.672962 0.00 . .
8 Mo 4c 0.750000 0.527913 0.827038 0.00 . .
9 P 4c 0.250000 0.230278 0.879874 0.00 . .
10 P 4c 0.250000 0.730278 0.620126 0.00 . .
11 P 4c 0.750000 0.769722 0.120126 0.00 . .
12 P 4c 0.750000 0.269722 0.379874 0.00 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Fe 4c 2 Fe 4c 3.12 .
1 Fe 4c 3 Fe 4c 3.24 .
1 Fe 4c 4 Fe 4c 4.56 .
1 Fe 4c 5 Mo 4c 2.65 .
1 Fe 4c 6 Mo 4c 2.13 .
1 Fe 4c 7 Mo 4c 3.51 .
1 Fe 4c 8 Mo 4c 3.29 .
1 Fe 4c 9 P 4c 1.41 .
1 Fe 4c 10 P 4c 2.19 .
1 Fe 4c 11 P 4c 3.22 .
1 Fe 4c 12 P 4c 4.46 .
2 Fe 4c 3 Fe 4c 4.56 .
2 Fe 4c 4 Fe 4c 3.24 .
2 Fe 4c 5 Mo 4c 2.13 .
2 Fe 4c 6 Mo 4c 2.65 .
2 Fe 4c 7 Mo 4c 3.29 .
2 Fe 4c 8 Mo 4c 3.51 .
2 Fe 4c 9 P 4c 2.19 .
2 Fe 4c 10 P 4c 1.41 .
2 Fe 4c 11 P 4c 4.46 .
2 Fe 4c 12 P 4c 3.22 .
3 Fe 4c 4 Fe 4c 3.12 .
3 Fe 4c 5 Mo 4c 3.51 .
3 Fe 4c 6 Mo 4c 3.29 .
3 Fe 4c 7 Mo 4c 2.65 .
3 Fe 4c 8 Mo 4c 2.13 .
3 Fe 4c 9 P 4c 3.22 .
3 Fe 4c 10 P 4c 4.46 .
3 Fe 4c 11 P 4c 1.41 .
3 Fe 4c 12 P 4c 2.19 .
4 Fe 4c 5 Mo 4c 3.29 .
4 Fe 4c 6 Mo 4c 3.51 .
4 Fe 4c 7 Mo 4c 2.13 .
4 Fe 4c 8 Mo 4c 2.65 .
4 Fe 4c 9 P 4c 4.46 .
4 Fe 4c 10 P 4c 3.22 .
4 Fe 4c 11 P 4c 2.19 .
4 Fe 4c 12 P 4c 1.41 .
5 Mo 4c 6 Mo 4c 2.11 .
5 Mo 4c 7 Mo 4c 3.77 .
5 Mo 4c 8 Mo 4c 4.77 .
5 Mo 4c 9 P 4c 3.16 .
5 Mo 4c 10 P 4c 2.16 .
5 Mo 4c 11 P 4c 3.36 .
5 Mo 4c 12 P 4c 3.18 .
6 Mo 4c 7 Mo 4c 4.77 .
6 Mo 4c 8 Mo 4c 3.77 .
6 Mo 4c 9 P 4c 2.16 .
6 Mo 4c 10 P 4c 3.16 .
6 Mo 4c 11 P 4c 3.18 .
6 Mo 4c 12 P 4c 3.36 .
7 Mo 4c 8 Mo 4c 2.11 .
7 Mo 4c 9 P 4c 3.36 .
7 Mo 4c 10 P 4c 3.18 .
7 Mo 4c 11 P 4c 3.16 .
7 Mo 4c 12 P 4c 2.16 .
8 Mo 4c 9 P 4c 3.18 .
8 Mo 4c 10 P 4c 3.36 .
8 Mo 4c 11 P 4c 2.16 .
8 Mo 4c 12 P 4c 3.16 .
9 P 4c 10 P 4c 2.53 .
9 P 4c 11 P 4c 3.77 .
9 P 4c 12 P 4c 4.49 .
10 P 4c 11 P 4c 4.49 .
10 P 4c 12 P 4c 3.77 .
11 P 4c 12 P 4c 2.53 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-1102843
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