Material:

CrFeP2

ID:

MMD-2259

Explore database:

Compounds with the same formula: CrFeP2 (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

26

Hermann-Mauguin

Pmc2_1

Hall

P 2c -2

Point group

mm2

Structure data:

Normalized formula

CrFeP2

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.0682

b (Å)

5.8975

c (Å)

5.2730

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

95.413

Density (g/cm3)

5.910

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-561.8 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: CrFeP2

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

3.90 μB/cell

Averaged magnetic moment

0.49 μB/atom

Magnetic polarization, Js = μ0Ms

0.48 T (= 382.0 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 Cr 2b 0.500000 0.494640 0.050704 1.03 . .
2 Cr 2b 0.500000 0.994640 0.949296 1.03 . .
3 Fe 2a 0.000000 0.505867 0.445315 0.90 . .
4 Fe 2a 0.000000 0.005867 0.554685 0.90 . .
5 P 2b 0.500000 0.311033 0.676966 -0.04 . .
6 P 2b 0.500000 0.811033 0.323034 -0.04 . .
7 P 2a 0.000000 0.688460 0.809577 -0.05 . .
8 P 2a 0.000000 0.188460 0.190423 -0.05 . .
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 2b 2 Cr 2b 3.00 .
1 Cr 2b 3 Fe 2a 2.59 .
1 Cr 2b 4 Fe 2a 4.18 .
1 Cr 2b 5 P 2b 2.25 .
1 Cr 2b 6 P 2b 2.35 .
1 Cr 2b 7 P 2a 2.30 .
1 Cr 2b 8 P 2a 2.48 .
2 Cr 2b 3 Fe 2a 4.18 .
2 Cr 2b 4 Fe 2a 2.59 .
2 Cr 2b 5 P 2b 2.35 .
2 Cr 2b 6 P 2b 2.25 .
2 Cr 2b 7 P 2a 2.48 .
2 Cr 2b 8 P 2a 2.30 .
3 Fe 2a 4 Fe 2a 3.00 .
3 Fe 2a 5 P 2b 2.27 .
3 Fe 2a 6 P 2b 2.45 .
3 Fe 2a 7 P 2a 2.20 .
3 Fe 2a 8 P 2a 2.30 .
4 Fe 2a 5 P 2b 2.45 .
4 Fe 2a 6 P 2b 2.27 .
4 Fe 2a 7 P 2a 2.30 .
4 Fe 2a 8 P 2a 2.20 .
5 P 2b 6 P 2b 3.49 .
5 P 2b 7 P 2a 2.79 .
5 P 2b 8 P 2a 3.08 .
6 P 2b 7 P 2a 3.08 .
6 P 2b 8 P 2a 2.79 .
7 P 2a 8 P 2a 3.57 .
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-1226245
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