Material:

CrFeS4

ID:

MMD-2263

Explore database:

Compounds with the same formula: CrFeS4 (1 entry found)
Compounds with the same elements: Cr-Fe-S (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

74

Hermann-Mauguin

Imma

Hall

-I 2b 2

Point group

mmm

Structure data:

Normalized formula

CrFeS4

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

6.7471

b (Å)

6.8417

c (Å)

9.5688

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

441.715

Density (g/cm3)

3.550

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-239.7 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: CrFeS4

1 entry found

Compounds with the same elements: Cr-Fe-S

5 entries found

Binary compounds in Cr-Fe system

8 entries found

Binary compounds in Cr-S system

16 entries found

Binary compounds in Fe-S system

45 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.48 μB/cell

Averaged magnetic moment

0.48 μB/atom

Magnetic polarization, Js = μ0Ms

0.30 T (= 238.7 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 4b 0.000000 0.000000 0.500000 2.15 . .
2 Cr 4b 0.000000 0.500000 0.500000 2.15 . .
3 Cr 4b 0.500000 0.500000 0.000000 2.15 . .
4 Cr 4b 0.500000 0.000000 0.000000 2.15 . .
5 Fe 4e 0.500000 0.750000 0.374096 0.56 . .
6 Fe 4e 0.000000 0.750000 0.125904 0.56 . .
7 Fe 4e 0.000000 0.250000 0.874096 0.56 . .
8 Fe 4e 0.500000 0.250000 0.625904 0.56 . .
9 S 8h 0.000000 0.485827 0.743430 -0.04 . .
10 S 8h 0.000000 0.014173 0.743430 -0.04 . .
11 S 8h 0.240560 0.750000 0.504888 -0.04 . .
12 S 8h 0.759440 0.750000 0.504888 -0.04 . .
13 S 8h 0.500000 0.014173 0.756570 -0.04 . .
14 S 8h 0.500000 0.485827 0.756570 -0.04 . .
15 S 8h 0.259440 0.750000 0.995112 -0.04 . .
16 S 8h 0.740560 0.750000 0.995112 -0.04 . .
17 S 8i 0.500000 0.985827 0.243430 -0.04 . .
18 S 8i 0.500000 0.514173 0.243430 -0.04 . .
19 S 8i 0.740560 0.250000 0.004888 -0.04 . .
20 S 8i 0.259440 0.250000 0.004888 -0.04 . .
21 S 8i 0.000000 0.514173 0.256570 -0.04 . .
22 S 8i 0.000000 0.985827 0.256570 -0.04 . .
23 S 8i 0.759440 0.250000 0.495112 -0.04 . .
24 S 8i 0.240560 0.250000 0.495112 -0.04 . .
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 4b 2 Cr 4b 3.42 .
1 Cr 4b 3 Cr 4b 6.78 .
1 Cr 4b 4 Cr 4b 5.85 .
1 Cr 4b 5 Fe 4e 3.97 .
1 Cr 4b 6 Fe 4e 3.97 .
1 Cr 4b 7 Fe 4e 3.97 .
1 Cr 4b 8 Fe 4e 3.97 .
1 Cr 4b 9 S 8h 4.06 .
1 Cr 4b 10 S 8h 2.33 .
1 Cr 4b 11 S 8h 2.36 .
1 Cr 4b 12 S 8h 2.36 .
1 Cr 4b 13 S 8h 4.17 .
1 Cr 4b 14 S 8h 5.33 .
1 Cr 4b 15 S 8h 5.33 .
1 Cr 4b 16 S 8h 5.33 .
1 Cr 4b 17 S 8i 4.17 .
1 Cr 4b 18 S 8i 5.33 .
1 Cr 4b 19 S 8i 5.33 .
1 Cr 4b 20 S 8i 5.33 .
1 Cr 4b 21 S 8i 4.06 .
1 Cr 4b 22 S 8i 2.33 .
1 Cr 4b 23 S 8i 2.36 .
1 Cr 4b 24 S 8i 2.36 .
2 Cr 4b 3 Cr 4b 5.85 .
2 Cr 4b 4 Cr 4b 6.78 .
2 Cr 4b 5 Fe 4e 3.97 .
2 Cr 4b 6 Fe 4e 3.97 .
2 Cr 4b 7 Fe 4e 3.97 .
2 Cr 4b 8 Fe 4e 3.97 .
2 Cr 4b 9 S 8h 2.33 .
2 Cr 4b 10 S 8h 4.06 .
2 Cr 4b 11 S 8h 2.36 .
2 Cr 4b 12 S 8h 2.36 .
2 Cr 4b 13 S 8h 5.33 .
2 Cr 4b 14 S 8h 4.17 .
2 Cr 4b 15 S 8h 5.33 .
2 Cr 4b 16 S 8h 5.33 .
2 Cr 4b 17 S 8i 5.33 .
2 Cr 4b 18 S 8i 4.17 .
2 Cr 4b 19 S 8i 5.33 .
2 Cr 4b 20 S 8i 5.33 .
2 Cr 4b 21 S 8i 2.33 .
2 Cr 4b 22 S 8i 4.06 .
2 Cr 4b 23 S 8i 2.36 .
2 Cr 4b 24 S 8i 2.36 .
3 Cr 4b 4 Cr 4b 3.42 .
3 Cr 4b 5 Fe 4e 3.97 .
3 Cr 4b 6 Fe 4e 3.97 .
3 Cr 4b 7 Fe 4e 3.97 .
3 Cr 4b 8 Fe 4e 3.97 .
3 Cr 4b 9 S 8h 4.17 .
3 Cr 4b 10 S 8h 5.33 .
3 Cr 4b 11 S 8h 5.33 .
3 Cr 4b 12 S 8h 5.33 .
3 Cr 4b 13 S 8h 4.06 .
3 Cr 4b 14 S 8h 2.33 .
3 Cr 4b 15 S 8h 2.36 .
3 Cr 4b 16 S 8h 2.36 .
3 Cr 4b 17 S 8i 4.06 .
3 Cr 4b 18 S 8i 2.33 .
3 Cr 4b 19 S 8i 2.36 .
3 Cr 4b 20 S 8i 2.36 .
3 Cr 4b 21 S 8i 4.17 .
3 Cr 4b 22 S 8i 5.33 .
3 Cr 4b 23 S 8i 5.33 .
3 Cr 4b 24 S 8i 5.33 .
4 Cr 4b 5 Fe 4e 3.97 .
4 Cr 4b 6 Fe 4e 3.97 .
4 Cr 4b 7 Fe 4e 3.97 .
4 Cr 4b 8 Fe 4e 3.97 .
4 Cr 4b 9 S 8h 5.33 .
4 Cr 4b 10 S 8h 4.17 .
4 Cr 4b 11 S 8h 5.33 .
4 Cr 4b 12 S 8h 5.33 .
4 Cr 4b 13 S 8h 2.33 .
4 Cr 4b 14 S 8h 4.06 .
4 Cr 4b 15 S 8h 2.36 .
4 Cr 4b 16 S 8h 2.36 .
4 Cr 4b 17 S 8i 2.33 .
4 Cr 4b 18 S 8i 4.06 .
4 Cr 4b 19 S 8i 2.36 .
4 Cr 4b 20 S 8i 2.36 .
4 Cr 4b 21 S 8i 5.33 .
4 Cr 4b 22 S 8i 4.17 .
4 Cr 4b 23 S 8i 5.33 .
4 Cr 4b 24 S 8i 5.33 .
5 Fe 4e 6 Fe 4e 4.13 .
5 Fe 4e 7 Fe 4e 6.78 .
5 Fe 4e 8 Fe 4e 4.18 .
5 Fe 4e 9 S 8h 5.21 .
5 Fe 4e 10 S 8h 5.21 .
5 Fe 4e 11 S 8h 2.15 .
5 Fe 4e 12 S 8h 2.15 .
5 Fe 4e 13 S 8h 4.08 .
5 Fe 4e 14 S 8h 4.08 .
5 Fe 4e 15 S 8h 3.97 .
5 Fe 4e 16 S 8h 3.97 .
5 Fe 4e 17 S 8i 2.04 .
5 Fe 4e 18 S 8i 2.04 .
5 Fe 4e 19 S 8i 5.18 .
5 Fe 4e 20 S 8i 5.18 .
5 Fe 4e 21 S 8i 3.90 .
5 Fe 4e 22 S 8i 3.90 .
5 Fe 4e 23 S 8i 4.01 .
5 Fe 4e 24 S 8i 4.01 .
6 Fe 4e 7 Fe 4e 4.18 .
6 Fe 4e 8 Fe 4e 6.78 .
6 Fe 4e 9 S 8h 4.08 .
6 Fe 4e 10 S 8h 4.08 .
6 Fe 4e 11 S 8h 3.97 .
6 Fe 4e 12 S 8h 3.97 .
6 Fe 4e 13 S 8h 5.21 .
6 Fe 4e 14 S 8h 5.21 .
6 Fe 4e 15 S 8h 2.15 .
6 Fe 4e 16 S 8h 2.15 .
6 Fe 4e 17 S 8i 3.90 .
6 Fe 4e 18 S 8i 3.90 .
6 Fe 4e 19 S 8i 4.01 .
6 Fe 4e 20 S 8i 4.01 .
6 Fe 4e 21 S 8i 2.04 .
6 Fe 4e 22 S 8i 2.04 .
6 Fe 4e 23 S 8i 5.18 .
6 Fe 4e 24 S 8i 5.18 .
7 Fe 4e 8 Fe 4e 4.13 .
7 Fe 4e 9 S 8h 2.04 .
7 Fe 4e 10 S 8h 2.04 .
7 Fe 4e 11 S 8h 5.18 .
7 Fe 4e 12 S 8h 5.18 .
7 Fe 4e 13 S 8h 3.90 .
7 Fe 4e 14 S 8h 3.90 .
7 Fe 4e 15 S 8h 4.01 .
7 Fe 4e 16 S 8h 4.01 .
7 Fe 4e 17 S 8i 5.21 .
7 Fe 4e 18 S 8i 5.21 .
7 Fe 4e 19 S 8i 2.15 .
7 Fe 4e 20 S 8i 2.15 .
7 Fe 4e 21 S 8i 4.08 .
7 Fe 4e 22 S 8i 4.08 .
7 Fe 4e 23 S 8i 3.97 .
7 Fe 4e 24 S 8i 3.97 .
8 Fe 4e 9 S 8h 3.90 .
8 Fe 4e 10 S 8h 3.90 .
8 Fe 4e 11 S 8h 4.01 .
8 Fe 4e 12 S 8h 4.01 .
8 Fe 4e 13 S 8h 2.04 .
8 Fe 4e 14 S 8h 2.04 .
8 Fe 4e 15 S 8h 5.18 .
8 Fe 4e 16 S 8h 5.18 .
8 Fe 4e 17 S 8i 4.08 .
8 Fe 4e 18 S 8i 4.08 .
8 Fe 4e 19 S 8i 3.97 .
8 Fe 4e 20 S 8i 3.97 .
8 Fe 4e 21 S 8i 5.21 .
8 Fe 4e 22 S 8i 5.21 .
8 Fe 4e 23 S 8i 2.15 .
8 Fe 4e 24 S 8i 2.15 .
9 S 8h 10 S 8h 3.23 .
9 S 8h 11 S 8h 3.33 .
9 S 8h 12 S 8h 3.33 .
9 S 8h 13 S 8h 4.67 .
9 S 8h 14 S 8h 3.38 .
9 S 8h 15 S 8h 3.48 .
9 S 8h 16 S 8h 3.48 .
9 S 8h 17 S 8i 6.78 .
9 S 8h 18 S 8i 5.86 .
9 S 8h 19 S 8i 3.45 .
9 S 8h 20 S 8i 3.45 .
9 S 8h 21 S 8i 4.66 .
9 S 8h 22 S 8i 5.78 .
9 S 8h 23 S 8i 3.30 .
9 S 8h 24 S 8i 3.30 .
10 S 8h 11 S 8h 3.33 .
10 S 8h 12 S 8h 3.33 .
10 S 8h 13 S 8h 3.38 .
10 S 8h 14 S 8h 4.67 .
10 S 8h 15 S 8h 3.48 .
10 S 8h 16 S 8h 3.48 .
10 S 8h 17 S 8i 5.86 .
10 S 8h 18 S 8i 6.78 .
10 S 8h 19 S 8i 3.45 .
10 S 8h 20 S 8i 3.45 .
10 S 8h 21 S 8i 5.78 .
10 S 8h 22 S 8i 4.66 .
10 S 8h 23 S 8i 3.30 .
10 S 8h 24 S 8i 3.30 .
11 S 8h 12 S 8h 3.25 .
11 S 8h 13 S 8h 3.48 .
11 S 8h 14 S 8h 3.48 .
11 S 8h 15 S 8h 4.69 .
11 S 8h 16 S 8h 5.78 .
11 S 8h 17 S 8i 3.45 .
11 S 8h 18 S 8i 3.45 .
11 S 8h 19 S 8i 6.78 .
11 S 8h 20 S 8i 5.88 .
11 S 8h 21 S 8i 3.30 .
11 S 8h 22 S 8i 3.30 .
11 S 8h 23 S 8i 4.72 .
11 S 8h 24 S 8i 3.42 .
12 S 8h 13 S 8h 3.48 .
12 S 8h 14 S 8h 3.48 .
12 S 8h 15 S 8h 5.78 .
12 S 8h 16 S 8h 4.69 .
12 S 8h 17 S 8i 3.45 .
12 S 8h 18 S 8i 3.45 .
12 S 8h 19 S 8i 5.88 .
12 S 8h 20 S 8i 6.78 .
12 S 8h 21 S 8i 3.30 .
12 S 8h 22 S 8i 3.30 .
12 S 8h 23 S 8i 3.42 .
12 S 8h 24 S 8i 4.72 .
13 S 8h 14 S 8h 3.23 .
13 S 8h 15 S 8h 3.33 .
13 S 8h 16 S 8h 3.33 .
13 S 8h 17 S 8i 4.66 .
13 S 8h 18 S 8i 5.78 .
13 S 8h 19 S 8i 3.30 .
13 S 8h 20 S 8i 3.30 .
13 S 8h 21 S 8i 6.78 .
13 S 8h 22 S 8i 5.86 .
13 S 8h 23 S 8i 3.45 .
13 S 8h 24 S 8i 3.45 .
14 S 8h 15 S 8h 3.33 .
14 S 8h 16 S 8h 3.33 .
14 S 8h 17 S 8i 5.78 .
14 S 8h 18 S 8i 4.66 .
14 S 8h 19 S 8i 3.30 .
14 S 8h 20 S 8i 3.30 .
14 S 8h 21 S 8i 5.86 .
14 S 8h 22 S 8i 6.78 .
14 S 8h 23 S 8i 3.45 .
14 S 8h 24 S 8i 3.45 .
15 S 8h 16 S 8h 3.25 .
15 S 8h 17 S 8i 3.30 .
15 S 8h 18 S 8i 3.30 .
15 S 8h 19 S 8i 4.72 .
15 S 8h 20 S 8i 3.42 .
15 S 8h 21 S 8i 3.45 .
15 S 8h 22 S 8i 3.45 .
15 S 8h 23 S 8i 6.78 .
15 S 8h 24 S 8i 5.88 .
16 S 8h 17 S 8i 3.30 .
16 S 8h 18 S 8i 3.30 .
16 S 8h 19 S 8i 3.42 .
16 S 8h 20 S 8i 4.72 .
16 S 8h 21 S 8i 3.45 .
16 S 8h 22 S 8i 3.45 .
16 S 8h 23 S 8i 5.88 .
16 S 8h 24 S 8i 6.78 .
17 S 8i 18 S 8i 3.23 .
17 S 8i 19 S 8i 3.33 .
17 S 8i 20 S 8i 3.33 .
17 S 8i 21 S 8i 4.67 .
17 S 8i 22 S 8i 3.38 .
17 S 8i 23 S 8i 3.48 .
17 S 8i 24 S 8i 3.48 .
18 S 8i 19 S 8i 3.33 .
18 S 8i 20 S 8i 3.33 .
18 S 8i 21 S 8i 3.38 .
18 S 8i 22 S 8i 4.67 .
18 S 8i 23 S 8i 3.48 .
18 S 8i 24 S 8i 3.48 .
19 S 8i 20 S 8i 3.25 .
19 S 8i 21 S 8i 3.48 .
19 S 8i 22 S 8i 3.48 .
19 S 8i 23 S 8i 4.69 .
19 S 8i 24 S 8i 5.78 .
20 S 8i 21 S 8i 3.48 .
20 S 8i 22 S 8i 3.48 .
20 S 8i 23 S 8i 5.78 .
20 S 8i 24 S 8i 4.69 .
21 S 8i 22 S 8i 3.23 .
21 S 8i 23 S 8i 3.33 .
21 S 8i 24 S 8i 3.33 .
22 S 8i 23 S 8i 3.33 .
22 S 8i 24 S 8i 3.33 .
23 S 8i 24 S 8i 3.25 .
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-1226336
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