Material:

CrFeAs2

ID:

MMD-2261

Explore database:

Compounds with the same formula: CrFeAs2 (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

orthorhombic

Space group number

31

Hermann-Mauguin

Pmn2_1

Hall

P 2ac -2

Point group

mm2

Structure data:

Normalized formula

CrFeAs2

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)

3.4653

b (Å)

5.4727

c (Å)

6.0912

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

115.516

Density (g/cm3)

7.408

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-187.0 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: CrFeAs2

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

6.19 μB/cell

Averaged magnetic moment

0.77 μB/atom

Magnetic polarization, Js = μ0Ms

0.62 T (= 493.4 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 2a 0.500000 0.744302 0.801869 1.85 . .
2 Cr 2a 0.000000 0.255698 0.301869 1.85 . .
3 Fe 2a 0.500000 0.247282 0.695376 1.28 . .
4 Fe 2a 0.000000 0.752718 0.195376 1.28 . .
5 As 2a 0.500000 0.047833 0.081475 -0.09 . .
6 As 2a 0.500000 0.557209 0.421281 -0.09 . .
7 As 2a 0.000000 0.442791 0.921281 -0.09 . .
8 As 2a 0.000000 0.952167 0.581475 -0.09 . .
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 2a 2 Cr 2a 4.41 .
1 Cr 2a 3 Fe 2a 2.80 .
1 Cr 2a 4 Fe 2a 2.96 .
1 Cr 2a 5 As 2a 2.38 .
1 Cr 2a 6 As 2a 2.53 .
1 Cr 2a 7 As 2a 2.50 .
1 Cr 2a 8 As 2a 2.47 .
2 Cr 2a 3 Fe 2a 2.96 .
2 Cr 2a 4 Fe 2a 2.80 .
2 Cr 2a 5 As 2a 2.47 .
2 Cr 2a 6 As 2a 2.50 .
2 Cr 2a 7 As 2a 2.53 .
2 Cr 2a 8 As 2a 2.38 .
3 Fe 2a 4 Fe 2a 4.43 .
3 Fe 2a 5 As 2a 2.59 .
3 Fe 2a 6 As 2a 2.38 .
3 Fe 2a 7 As 2a 2.46 .
3 Fe 2a 8 As 2a 2.47 .
4 Fe 2a 5 As 2a 2.47 .
4 Fe 2a 6 As 2a 2.46 .
4 Fe 2a 7 As 2a 2.38 .
4 Fe 2a 8 As 2a 2.59 .
5 As 2a 6 As 2a 3.39 .
5 As 2a 7 As 2a 2.94 .
5 As 2a 8 As 2a 3.54 .
6 As 2a 7 As 2a 3.56 .
6 As 2a 8 As 2a 2.94 .
7 As 2a 8 As 2a 3.39 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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-1226258
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