Material:

CrFeAs4

ID:

MMD-2257

Explore database:

Compounds with the same formula: CrFeAs4 (1 entry found)
Compounds with the same elements: Cr-Fe-As (5 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

monoclinic

Space group number

10

Hermann-Mauguin

P2/m

Hall

-P 2y

Point group

2/m

Structure data:

Normalized formula

CrFeAs4

The number of formula units per unit cell

1

The total number of atoms per unit cell

6

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.4468

b (Å)

2.9164

c (Å)

6.1807

α (deg.)

90.000

β (deg.)

90.053

γ (deg.)

90.000

Volume (Å3)

98.182

Density (g/cm3)

6.892

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-168.4 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: CrFeAs4

1 entry found

Compounds with the same elements: Cr-Fe-As

5 entries found

Binary compounds in Cr-Fe system

8 entries found

Binary compounds in Cr-As system

9 entries found

Binary compounds in Fe-As system

4 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.00 μB/cell

Averaged magnetic moment

0.33 μB/atom

Magnetic polarization, Js = μ0Ms

0.24 T (= 191.0 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 1h 0.500000 0.500000 0.500000 1.93 . .
2 Fe 1a 0.000000 0.000000 0.000000 -0.13 . .
3 As 2m 0.167583 0.000000 0.643810 -0.02 . .
4 As 2m 0.832417 0.000000 0.356190 -0.02 . .
5 As 2n 0.316400 0.500000 0.128503 -0.00 . .
6 As 2n 0.683600 0.500000 0.871497 -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 Cr 1h 2 Fe 1a 4.37 .
1 Cr 1h 3 As 2m 2.49 .
1 Cr 1h 4 As 2m 2.49 .
1 Cr 1h 5 As 2n 2.50 .
1 Cr 1h 6 As 2n 2.50 .
2 Fe 1a 3 As 2m 2.38 .
2 Fe 1a 4 As 2m 2.38 .
2 Fe 1a 5 As 2n 2.39 .
2 Fe 1a 6 As 2n 2.39 .
3 As 2m 4 As 2m 2.55 .
3 As 2m 5 As 2n 3.43 .
3 As 2m 6 As 2n 3.33 .
4 As 2m 5 As 2n 3.33 .
4 As 2m 6 As 2n 3.43 .
5 As 2n 6 As 2n 2.56 .
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-1226236
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