Material:

Cr2FeS4

ID:

MMD-2077

Explore database:

Compounds with the same formula: Cr2FeS4 (2 entries 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Cr2FeS4

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

11.9323

b (Å)

3.1843

c (Å)

5.6735

α (deg.)

90.000

β (deg.)

114.968

γ (deg.)

90.000

Volume (Å3)

195.427

Density (g/cm3)

4.896

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-581.8 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: Cr2FeS4

2 entries 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

5.85 μB/cell

Averaged magnetic moment

0.42 μB/atom

Magnetic polarization, Js = μ0Ms

0.35 T (= 278.5 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 4i 0.761871 0.500000 0.319464 0.82 . .
2 Cr 4i 0.738129 0.000000 0.680536 0.79 . .
3 Cr 4i 0.261871 0.000000 0.319464 0.79 . .
4 Cr 4i 0.238129 0.500000 0.680536 0.82 . .
5 Fe 2a 0.000000 0.000000 0.000000 1.18 . .
6 Fe 2a 0.500000 0.500000 0.000000 1.17 . .
7 S 4i 0.861787 0.500000 0.021344 -0.01 . .
8 S 4i 0.638213 0.000000 0.978656 -0.01 . .
9 S 4i 0.606494 0.500000 0.439805 -0.03 . .
10 S 4i 0.893506 0.000000 0.560195 -0.03 . .
11 S 4i 0.361787 0.000000 0.021344 -0.01 . .
12 S 4i 0.138213 0.500000 0.978656 -0.01 . .
13 S 4i 0.106494 0.000000 0.439805 -0.03 . .
14 S 4i 0.393506 0.500000 0.560195 -0.03 . .
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 4i 2 Cr 4i 2.70 .
1 Cr 4i 3 Cr 4i 6.17 .
1 Cr 4i 4 Cr 4i 5.16 .
1 Cr 4i 5 Fe 2a 4.03 .
1 Cr 4i 6 Fe 2a 2.88 .
1 Cr 4i 7 S 4i 2.45 .
1 Cr 4i 8 S 4i 2.46 .
1 Cr 4i 9 S 4i 2.23 .
1 Cr 4i 10 S 4i 2.25 .
1 Cr 4i 11 S 4i 4.62 .
1 Cr 4i 12 S 4i 4.47 .
1 Cr 4i 13 S 4i 4.19 .
1 Cr 4i 14 S 4i 4.68 .
2 Cr 4i 3 Cr 4i 5.16 .
2 Cr 4i 4 Cr 4i 6.17 .
2 Cr 4i 5 Fe 2a 2.88 .
2 Cr 4i 6 Fe 2a 4.03 .
2 Cr 4i 7 S 4i 2.46 .
2 Cr 4i 8 S 4i 2.45 .
2 Cr 4i 9 S 4i 2.25 .
2 Cr 4i 10 S 4i 2.23 .
2 Cr 4i 11 S 4i 4.47 .
2 Cr 4i 12 S 4i 4.62 .
2 Cr 4i 13 S 4i 4.68 .
2 Cr 4i 14 S 4i 4.19 .
3 Cr 4i 4 Cr 4i 2.70 .
3 Cr 4i 5 Fe 2a 2.88 .
3 Cr 4i 6 Fe 2a 4.03 .
3 Cr 4i 7 S 4i 4.62 .
3 Cr 4i 8 S 4i 4.47 .
3 Cr 4i 9 S 4i 4.19 .
3 Cr 4i 10 S 4i 4.68 .
3 Cr 4i 11 S 4i 2.45 .
3 Cr 4i 12 S 4i 2.46 .
3 Cr 4i 13 S 4i 2.23 .
3 Cr 4i 14 S 4i 2.25 .
4 Cr 4i 5 Fe 2a 4.03 .
4 Cr 4i 6 Fe 2a 2.88 .
4 Cr 4i 7 S 4i 4.47 .
4 Cr 4i 8 S 4i 4.62 .
4 Cr 4i 9 S 4i 4.68 .
4 Cr 4i 10 S 4i 4.19 .
4 Cr 4i 11 S 4i 2.46 .
4 Cr 4i 12 S 4i 2.45 .
4 Cr 4i 13 S 4i 2.25 .
4 Cr 4i 14 S 4i 2.23 .
5 Fe 2a 6 Fe 2a 6.17 .
5 Fe 2a 7 S 4i 2.33 .
5 Fe 2a 8 S 4i 4.27 .
5 Fe 2a 9 S 4i 4.70 .
5 Fe 2a 10 S 4i 2.27 .
5 Fe 2a 11 S 4i 4.27 .
5 Fe 2a 12 S 4i 2.33 .
5 Fe 2a 13 S 4i 2.27 .
5 Fe 2a 14 S 4i 4.70 .
6 Fe 2a 7 S 4i 4.27 .
6 Fe 2a 8 S 4i 2.33 .
6 Fe 2a 9 S 4i 2.27 .
6 Fe 2a 10 S 4i 4.70 .
6 Fe 2a 11 S 4i 2.33 .
6 Fe 2a 12 S 4i 4.27 .
6 Fe 2a 13 S 4i 4.70 .
6 Fe 2a 14 S 4i 2.27 .
7 S 4i 8 S 4i 3.03 .
7 S 4i 9 S 4i 3.42 .
7 S 4i 10 S 4i 3.22 .
7 S 4i 11 S 4i 6.17 .
7 S 4i 12 S 4i 3.41 .
7 S 4i 13 S 4i 3.29 .
7 S 4i 14 S 4i 5.07 .
8 S 4i 9 S 4i 3.22 .
8 S 4i 10 S 4i 3.42 .
8 S 4i 11 S 4i 3.41 .
8 S 4i 12 S 4i 6.17 .
8 S 4i 13 S 4i 5.07 .
8 S 4i 14 S 4i 3.29 .
9 S 4i 10 S 4i 3.57 .
9 S 4i 11 S 4i 3.29 .
9 S 4i 12 S 4i 5.07 .
9 S 4i 13 S 4i 6.17 .
9 S 4i 14 S 4i 2.90 .
10 S 4i 11 S 4i 5.07 .
10 S 4i 12 S 4i 3.29 .
10 S 4i 13 S 4i 2.90 .
10 S 4i 14 S 4i 6.17 .
11 S 4i 12 S 4i 3.03 .
11 S 4i 13 S 4i 3.42 .
11 S 4i 14 S 4i 3.22 .
12 S 4i 13 S 4i 3.22 .
12 S 4i 14 S 4i 3.42 .
13 S 4i 14 S 4i 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-1078247
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