Material:

CrFe4

ID:

MMD-1154

Explore database:

Compounds with the same formula: CrFe4 (1 entry found)
Compounds with the same elements: Cr-Fe (8 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

69

Hermann-Mauguin

Fmmm

Hall

-F 2 2

Point group

mmm

Structure data:

Normalized formula

CrFe4

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.8509

b (Å)

3.9943

c (Å)

20.1113

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

229.008

Density (g/cm3)

7.987

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

13.3 meV/atom

Formation energy above hull

13.3 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: CrFe4

1 entry found

Compounds with the same elements: Cr-Fe

8 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

33.64 μB/cell

Averaged magnetic moment

1.68 μB/atom

Magnetic polarization, Js = μ0Ms

1.71 T (= 1360.8 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 4a 0.000000 0.000000 0.000000 -0.25 . .
2 Cr 4a 0.500000 0.000000 0.500000 -0.25 . .
3 Cr 4a 0.500000 0.500000 0.000000 -0.25 . .
4 Cr 4a 0.000000 0.500000 0.500000 -0.25 . .
5 Fe 8i 0.000000 0.000000 0.199764 2.37 . .
6 Fe 8i 0.000000 0.000000 0.800236 2.37 . .
7 Fe 8i 0.500000 0.000000 0.699764 2.37 . .
8 Fe 8i 0.500000 0.000000 0.300236 2.37 . .
9 Fe 8i 0.500000 0.500000 0.199764 2.37 . .
10 Fe 8i 0.500000 0.500000 0.800236 2.37 . .
11 Fe 8i 0.000000 0.500000 0.699764 2.37 . .
12 Fe 8i 0.000000 0.500000 0.300236 2.37 . .
13 Fe 8i 0.000000 0.000000 0.400364 2.07 . .
14 Fe 8i 0.000000 0.000000 0.599636 2.07 . .
15 Fe 8i 0.500000 0.000000 0.900364 2.07 . .
16 Fe 8i 0.500000 0.000000 0.099636 2.07 . .
17 Fe 8i 0.500000 0.500000 0.400364 2.07 . .
18 Fe 8i 0.500000 0.500000 0.599636 2.07 . .
19 Fe 8i 0.000000 0.500000 0.900364 2.07 . .
20 Fe 8i 0.000000 0.500000 0.099636 2.07 . .
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 4a 2 Cr 4a 10.16 .
1 Cr 4a 3 Cr 4a 2.45 .
1 Cr 4a 4 Cr 4a 10.25 .
1 Cr 4a 5 Fe 8i 4.02 .
1 Cr 4a 6 Fe 8i 4.02 .
1 Cr 4a 7 Fe 8i 6.20 .
1 Cr 4a 8 Fe 8i 6.20 .
1 Cr 4a 9 Fe 8i 4.71 .
1 Cr 4a 10 Fe 8i 4.71 .
1 Cr 4a 11 Fe 8i 6.36 .
1 Cr 4a 12 Fe 8i 6.36 .
1 Cr 4a 13 Fe 8i 8.05 .
1 Cr 4a 14 Fe 8i 8.05 .
1 Cr 4a 15 Fe 8i 2.46 .
1 Cr 4a 16 Fe 8i 2.46 .
1 Cr 4a 17 Fe 8i 8.42 .
1 Cr 4a 18 Fe 8i 8.42 .
1 Cr 4a 19 Fe 8i 2.83 .
1 Cr 4a 20 Fe 8i 2.83 .
2 Cr 4a 3 Cr 4a 10.25 .
2 Cr 4a 4 Cr 4a 2.45 .
2 Cr 4a 5 Fe 8i 6.20 .
2 Cr 4a 6 Fe 8i 6.20 .
2 Cr 4a 7 Fe 8i 4.02 .
2 Cr 4a 8 Fe 8i 4.02 .
2 Cr 4a 9 Fe 8i 6.36 .
2 Cr 4a 10 Fe 8i 6.36 .
2 Cr 4a 11 Fe 8i 4.71 .
2 Cr 4a 12 Fe 8i 4.71 .
2 Cr 4a 13 Fe 8i 2.46 .
2 Cr 4a 14 Fe 8i 2.46 .
2 Cr 4a 15 Fe 8i 8.05 .
2 Cr 4a 16 Fe 8i 8.05 .
2 Cr 4a 17 Fe 8i 2.83 .
2 Cr 4a 18 Fe 8i 2.83 .
2 Cr 4a 19 Fe 8i 8.42 .
2 Cr 4a 20 Fe 8i 8.42 .
3 Cr 4a 4 Cr 4a 10.16 .
3 Cr 4a 5 Fe 8i 4.71 .
3 Cr 4a 6 Fe 8i 4.71 .
3 Cr 4a 7 Fe 8i 6.36 .
3 Cr 4a 8 Fe 8i 6.36 .
3 Cr 4a 9 Fe 8i 4.02 .
3 Cr 4a 10 Fe 8i 4.02 .
3 Cr 4a 11 Fe 8i 6.20 .
3 Cr 4a 12 Fe 8i 6.20 .
3 Cr 4a 13 Fe 8i 8.42 .
3 Cr 4a 14 Fe 8i 8.42 .
3 Cr 4a 15 Fe 8i 2.83 .
3 Cr 4a 16 Fe 8i 2.83 .
3 Cr 4a 17 Fe 8i 8.05 .
3 Cr 4a 18 Fe 8i 8.05 .
3 Cr 4a 19 Fe 8i 2.46 .
3 Cr 4a 20 Fe 8i 2.46 .
4 Cr 4a 5 Fe 8i 6.36 .
4 Cr 4a 6 Fe 8i 6.36 .
4 Cr 4a 7 Fe 8i 4.71 .
4 Cr 4a 8 Fe 8i 4.71 .
4 Cr 4a 9 Fe 8i 6.20 .
4 Cr 4a 10 Fe 8i 6.20 .
4 Cr 4a 11 Fe 8i 4.02 .
4 Cr 4a 12 Fe 8i 4.02 .
4 Cr 4a 13 Fe 8i 2.83 .
4 Cr 4a 14 Fe 8i 2.83 .
4 Cr 4a 15 Fe 8i 8.42 .
4 Cr 4a 16 Fe 8i 8.42 .
4 Cr 4a 17 Fe 8i 2.46 .
4 Cr 4a 18 Fe 8i 2.46 .
4 Cr 4a 19 Fe 8i 8.05 .
4 Cr 4a 20 Fe 8i 8.05 .
5 Fe 8i 6 Fe 8i 8.04 .
5 Fe 8i 7 Fe 8i 10.16 .
5 Fe 8i 8 Fe 8i 2.47 .
5 Fe 8i 9 Fe 8i 2.45 .
5 Fe 8i 10 Fe 8i 8.40 .
5 Fe 8i 11 Fe 8i 10.25 .
5 Fe 8i 12 Fe 8i 2.84 .
5 Fe 8i 13 Fe 8i 4.03 .
5 Fe 8i 14 Fe 8i 8.04 .
5 Fe 8i 15 Fe 8i 6.19 .
5 Fe 8i 16 Fe 8i 2.47 .
5 Fe 8i 17 Fe 8i 4.72 .
5 Fe 8i 18 Fe 8i 8.41 .
5 Fe 8i 19 Fe 8i 6.34 .
5 Fe 8i 20 Fe 8i 2.84 .
6 Fe 8i 7 Fe 8i 2.47 .
6 Fe 8i 8 Fe 8i 10.16 .
6 Fe 8i 9 Fe 8i 8.40 .
6 Fe 8i 10 Fe 8i 2.45 .
6 Fe 8i 11 Fe 8i 2.84 .
6 Fe 8i 12 Fe 8i 10.25 .
6 Fe 8i 13 Fe 8i 8.04 .
6 Fe 8i 14 Fe 8i 4.03 .
6 Fe 8i 15 Fe 8i 2.47 .
6 Fe 8i 16 Fe 8i 6.19 .
6 Fe 8i 17 Fe 8i 8.41 .
6 Fe 8i 18 Fe 8i 4.72 .
6 Fe 8i 19 Fe 8i 2.84 .
6 Fe 8i 20 Fe 8i 6.34 .
7 Fe 8i 8 Fe 8i 8.04 .
7 Fe 8i 9 Fe 8i 10.25 .
7 Fe 8i 10 Fe 8i 2.84 .
7 Fe 8i 11 Fe 8i 2.45 .
7 Fe 8i 12 Fe 8i 8.40 .
7 Fe 8i 13 Fe 8i 6.19 .
7 Fe 8i 14 Fe 8i 2.47 .
7 Fe 8i 15 Fe 8i 4.03 .
7 Fe 8i 16 Fe 8i 8.04 .
7 Fe 8i 17 Fe 8i 6.34 .
7 Fe 8i 18 Fe 8i 2.84 .
7 Fe 8i 19 Fe 8i 4.72 .
7 Fe 8i 20 Fe 8i 8.41 .
8 Fe 8i 9 Fe 8i 2.84 .
8 Fe 8i 10 Fe 8i 10.25 .
8 Fe 8i 11 Fe 8i 8.40 .
8 Fe 8i 12 Fe 8i 2.45 .
8 Fe 8i 13 Fe 8i 2.47 .
8 Fe 8i 14 Fe 8i 6.19 .
8 Fe 8i 15 Fe 8i 8.04 .
8 Fe 8i 16 Fe 8i 4.03 .
8 Fe 8i 17 Fe 8i 2.84 .
8 Fe 8i 18 Fe 8i 6.34 .
8 Fe 8i 19 Fe 8i 8.41 .
8 Fe 8i 20 Fe 8i 4.72 .
9 Fe 8i 10 Fe 8i 8.04 .
9 Fe 8i 11 Fe 8i 10.16 .
9 Fe 8i 12 Fe 8i 2.47 .
9 Fe 8i 13 Fe 8i 4.72 .
9 Fe 8i 14 Fe 8i 8.41 .
9 Fe 8i 15 Fe 8i 6.34 .
9 Fe 8i 16 Fe 8i 2.84 .
9 Fe 8i 17 Fe 8i 4.03 .
9 Fe 8i 18 Fe 8i 8.04 .
9 Fe 8i 19 Fe 8i 6.19 .
9 Fe 8i 20 Fe 8i 2.47 .
10 Fe 8i 11 Fe 8i 2.47 .
10 Fe 8i 12 Fe 8i 10.16 .
10 Fe 8i 13 Fe 8i 8.41 .
10 Fe 8i 14 Fe 8i 4.72 .
10 Fe 8i 15 Fe 8i 2.84 .
10 Fe 8i 16 Fe 8i 6.34 .
10 Fe 8i 17 Fe 8i 8.04 .
10 Fe 8i 18 Fe 8i 4.03 .
10 Fe 8i 19 Fe 8i 2.47 .
10 Fe 8i 20 Fe 8i 6.19 .
11 Fe 8i 12 Fe 8i 8.04 .
11 Fe 8i 13 Fe 8i 6.34 .
11 Fe 8i 14 Fe 8i 2.84 .
11 Fe 8i 15 Fe 8i 4.72 .
11 Fe 8i 16 Fe 8i 8.41 .
11 Fe 8i 17 Fe 8i 6.19 .
11 Fe 8i 18 Fe 8i 2.47 .
11 Fe 8i 19 Fe 8i 4.03 .
11 Fe 8i 20 Fe 8i 8.04 .
12 Fe 8i 13 Fe 8i 2.84 .
12 Fe 8i 14 Fe 8i 6.34 .
12 Fe 8i 15 Fe 8i 8.41 .
12 Fe 8i 16 Fe 8i 4.72 .
12 Fe 8i 17 Fe 8i 2.47 .
12 Fe 8i 18 Fe 8i 6.19 .
12 Fe 8i 19 Fe 8i 8.04 .
12 Fe 8i 20 Fe 8i 4.03 .
13 Fe 8i 14 Fe 8i 4.01 .
13 Fe 8i 15 Fe 8i 10.16 .
13 Fe 8i 16 Fe 8i 6.21 .
13 Fe 8i 17 Fe 8i 2.45 .
13 Fe 8i 18 Fe 8i 4.70 .
13 Fe 8i 19 Fe 8i 10.25 .
13 Fe 8i 20 Fe 8i 6.37 .
14 Fe 8i 15 Fe 8i 6.21 .
14 Fe 8i 16 Fe 8i 10.16 .
14 Fe 8i 17 Fe 8i 4.70 .
14 Fe 8i 18 Fe 8i 2.45 .
14 Fe 8i 19 Fe 8i 6.37 .
14 Fe 8i 20 Fe 8i 10.25 .
15 Fe 8i 16 Fe 8i 4.01 .
15 Fe 8i 17 Fe 8i 10.25 .
15 Fe 8i 18 Fe 8i 6.37 .
15 Fe 8i 19 Fe 8i 2.45 .
15 Fe 8i 20 Fe 8i 4.70 .
16 Fe 8i 17 Fe 8i 6.37 .
16 Fe 8i 18 Fe 8i 10.25 .
16 Fe 8i 19 Fe 8i 4.70 .
16 Fe 8i 20 Fe 8i 2.45 .
17 Fe 8i 18 Fe 8i 4.01 .
17 Fe 8i 19 Fe 8i 10.16 .
17 Fe 8i 20 Fe 8i 6.21 .
18 Fe 8i 19 Fe 8i 6.21 .
18 Fe 8i 20 Fe 8i 10.16 .
19 Fe 8i 20 Fe 8i 4.01 .
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-1226230
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