Material:

CrFeP

ID:

MMD-2351

Explore database:

Compounds with the same formula: CrFeP (1 entry found)
Compounds with the same elements: Cr-Fe-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

CrFeP

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)

5.7535

b (Å)

3.5340

c (Å)

6.5557

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

133.296

Density (g/cm3)

6.917

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-563.3 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: CrFeP

1 entry found

Compounds with the same elements: Cr-Fe-P

2 entries found

Binary compounds in Cr-Fe system

8 entries found

Binary compounds in Cr-P system

6 entries found

Binary compounds in Fe-P system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.82 μB/cell

Averaged magnetic moment

0.32 μB/atom

Magnetic polarization, Js = μ0Ms

0.33 T (= 262.6 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 Cr 4c 0.750000 0.976279 0.170114 1.01 . .
2 Cr 4c 0.250000 0.023721 0.829886 1.01 . .
3 Cr 4c 0.750000 0.476279 0.329886 1.01 . .
4 Cr 4c 0.250000 0.523721 0.670114 1.01 . .
5 Fe 4c 0.250000 0.644193 0.061870 -0.12 . .
6 Fe 4c 0.750000 0.355807 0.938130 -0.12 . .
7 Fe 4c 0.250000 0.144193 0.438130 -0.12 . .
8 Fe 4c 0.750000 0.855807 0.561870 -0.12 . .
9 P 4c 0.250000 0.265317 0.123226 -0.02 . .
10 P 4c 0.750000 0.734683 0.876774 -0.02 . .
11 P 4c 0.250000 0.765317 0.376774 -0.02 . .
12 P 4c 0.750000 0.234683 0.623226 -0.02 . .
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 Cr 4c 2 Cr 4c 3.64 .
1 Cr 4c 3 Cr 4c 2.05 .
1 Cr 4c 4 Cr 4c 4.65 .
1 Cr 4c 5 Fe 4c 3.19 .
1 Cr 4c 6 Fe 4c 2.03 .
1 Cr 4c 7 Fe 4c 3.42 .
1 Cr 4c 8 Fe 4c 2.60 .
1 Cr 4c 9 P 4c 3.07 .
1 Cr 4c 10 P 4c 2.10 .
1 Cr 4c 11 P 4c 3.27 .
1 Cr 4c 12 P 4c 3.11 .
2 Cr 4c 3 Cr 4c 4.65 .
2 Cr 4c 4 Cr 4c 2.05 .
2 Cr 4c 5 Fe 4c 2.03 .
2 Cr 4c 6 Fe 4c 3.19 .
2 Cr 4c 7 Fe 4c 2.60 .
2 Cr 4c 8 Fe 4c 3.42 .
2 Cr 4c 9 P 4c 2.10 .
2 Cr 4c 10 P 4c 3.07 .
2 Cr 4c 11 P 4c 3.11 .
2 Cr 4c 12 P 4c 3.27 .
3 Cr 4c 4 Cr 4c 3.64 .
3 Cr 4c 5 Fe 4c 3.42 .
3 Cr 4c 6 Fe 4c 2.60 .
3 Cr 4c 7 Fe 4c 3.19 .
3 Cr 4c 8 Fe 4c 2.03 .
3 Cr 4c 9 P 4c 3.27 .
3 Cr 4c 10 P 4c 3.11 .
3 Cr 4c 11 P 4c 3.07 .
3 Cr 4c 12 P 4c 2.10 .
4 Cr 4c 5 Fe 4c 2.60 .
4 Cr 4c 6 Fe 4c 3.42 .
4 Cr 4c 7 Fe 4c 2.03 .
4 Cr 4c 8 Fe 4c 3.19 .
4 Cr 4c 9 P 4c 3.11 .
4 Cr 4c 10 P 4c 3.27 .
4 Cr 4c 11 P 4c 2.10 .
4 Cr 4c 12 P 4c 3.07 .
5 Fe 4c 6 Fe 4c 3.16 .
5 Fe 4c 7 Fe 4c 3.03 .
5 Fe 4c 8 Fe 4c 4.42 .
5 Fe 4c 9 P 4c 1.40 .
5 Fe 4c 10 P 4c 3.14 .
5 Fe 4c 11 P 4c 2.11 .
5 Fe 4c 12 P 4c 4.32 .
6 Fe 4c 7 Fe 4c 4.42 .
6 Fe 4c 8 Fe 4c 3.03 .
6 Fe 4c 9 P 4c 3.14 .
6 Fe 4c 10 P 4c 1.40 .
6 Fe 4c 11 P 4c 4.32 .
6 Fe 4c 12 P 4c 2.11 .
7 Fe 4c 8 Fe 4c 3.16 .
7 Fe 4c 9 P 4c 2.11 .
7 Fe 4c 10 P 4c 4.32 .
7 Fe 4c 11 P 4c 1.40 .
7 Fe 4c 12 P 4c 3.14 .
8 Fe 4c 9 P 4c 4.32 .
8 Fe 4c 10 P 4c 2.11 .
8 Fe 4c 11 P 4c 3.14 .
8 Fe 4c 12 P 4c 1.40 .
9 P 4c 10 P 4c 3.69 .
9 P 4c 11 P 4c 2.43 .
9 P 4c 12 P 4c 4.36 .
10 P 4c 11 P 4c 4.36 .
10 P 4c 12 P 4c 2.43 .
11 P 4c 12 P 4c 3.69 .
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-21495
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