Material:

Cr2FeSe4

ID:

MMD-2398

Explore database:

Compounds with the same formula: Cr2FeSe4 (1 entry found)
Compounds with the same elements: Cr-Fe-Se (3 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

Cr2FeSe4

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)

12.9952

b (Å)

3.6929

c (Å)

6.3877

α (deg.)

90.000

β (deg.)

119.210

γ (deg.)

90.000

Volume (Å3)

267.565

Density (g/cm3)

5.904

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-403.4 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: Cr2FeSe4

1 entry found

Compounds with the same elements: Cr-Fe-Se

3 entries found

Binary compounds in Cr-Fe system

8 entries found

Binary compounds in Cr-Se system

13 entries found

Binary compounds in Fe-Se system

15 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

17.85 μB/cell

Averaged magnetic moment

1.28 μB/atom

Magnetic polarization, Js = μ0Ms

0.78 T (= 620.7 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 4i 0.244334 0.500000 0.760658 2.81 . .
2 Cr 4i 0.755666 0.500000 0.239342 2.81 . .
3 Cr 4i 0.744334 0.000000 0.760658 2.81 . .
4 Cr 4i 0.255666 0.000000 0.239342 2.81 . .
5 Fe 2a 0.000000 0.000000 0.000000 2.78 . .
6 Fe 2a 0.500000 0.500000 0.000000 2.78 . .
7 Se 4i 0.122030 0.000000 0.791352 -0.08 . .
8 Se 4i 0.877970 0.000000 0.208648 -0.08 . .
9 Se 4i 0.622030 0.500000 0.791352 -0.08 . .
10 Se 4i 0.377970 0.500000 0.208648 -0.08 . .
11 Se 4i 0.130295 0.500000 0.295224 -0.03 . .
12 Se 4i 0.869705 0.500000 0.704776 -0.03 . .
13 Se 4i 0.630295 0.000000 0.295224 -0.03 . .
14 Se 4i 0.369705 0.000000 0.704776 -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 5.55 .
1 Cr 4i 3 Cr 4i 6.75 .
1 Cr 4i 4 Cr 4i 3.51 .
1 Cr 4i 5 Fe 2a 4.54 .
1 Cr 4i 6 Fe 2a 2.90 .
1 Cr 4i 7 Se 4i 2.51 .
1 Cr 4i 8 Se 4i 4.70 .
1 Cr 4i 9 Se 4i 4.82 .
1 Cr 4i 10 Se 4i 2.52 .
1 Cr 4i 11 Se 4i 2.60 .
1 Cr 4i 12 Se 4i 4.70 .
1 Cr 4i 13 Se 4i 4.85 .
1 Cr 4i 14 Se 4i 2.60 .
2 Cr 4i 3 Cr 4i 3.51 .
2 Cr 4i 4 Cr 4i 6.75 .
2 Cr 4i 5 Fe 2a 4.54 .
2 Cr 4i 6 Fe 2a 2.90 .
2 Cr 4i 7 Se 4i 4.70 .
2 Cr 4i 8 Se 4i 2.51 .
2 Cr 4i 9 Se 4i 2.52 .
2 Cr 4i 10 Se 4i 4.82 .
2 Cr 4i 11 Se 4i 4.70 .
2 Cr 4i 12 Se 4i 2.60 .
2 Cr 4i 13 Se 4i 2.60 .
2 Cr 4i 14 Se 4i 4.85 .
3 Cr 4i 4 Cr 4i 5.55 .
3 Cr 4i 5 Fe 2a 2.90 .
3 Cr 4i 6 Fe 2a 4.54 .
3 Cr 4i 7 Se 4i 4.82 .
3 Cr 4i 8 Se 4i 2.52 .
3 Cr 4i 9 Se 4i 2.51 .
3 Cr 4i 10 Se 4i 4.70 .
3 Cr 4i 11 Se 4i 4.85 .
3 Cr 4i 12 Se 4i 2.60 .
3 Cr 4i 13 Se 4i 2.60 .
3 Cr 4i 14 Se 4i 4.70 .
4 Cr 4i 5 Fe 2a 2.90 .
4 Cr 4i 6 Fe 2a 4.54 .
4 Cr 4i 7 Se 4i 2.52 .
4 Cr 4i 8 Se 4i 4.82 .
4 Cr 4i 9 Se 4i 4.70 .
4 Cr 4i 10 Se 4i 2.51 .
4 Cr 4i 11 Se 4i 2.60 .
4 Cr 4i 12 Se 4i 4.85 .
4 Cr 4i 13 Se 4i 4.70 .
4 Cr 4i 14 Se 4i 2.60 .
5 Fe 2a 6 Fe 2a 6.75 .
5 Fe 2a 7 Se 4i 2.52 .
5 Fe 2a 8 Se 4i 2.52 .
5 Fe 2a 9 Se 4i 4.79 .
5 Fe 2a 10 Se 4i 4.79 .
5 Fe 2a 11 Se 4i 2.59 .
5 Fe 2a 12 Se 4i 2.59 .
5 Fe 2a 13 Se 4i 4.72 .
5 Fe 2a 14 Se 4i 4.72 .
6 Fe 2a 7 Se 4i 4.79 .
6 Fe 2a 8 Se 4i 4.79 .
6 Fe 2a 9 Se 4i 2.52 .
6 Fe 2a 10 Se 4i 2.52 .
6 Fe 2a 11 Se 4i 4.72 .
6 Fe 2a 12 Se 4i 4.72 .
6 Fe 2a 13 Se 4i 2.59 .
6 Fe 2a 14 Se 4i 2.59 .
7 Se 4i 8 Se 4i 3.52 .
7 Se 4i 9 Se 4i 6.75 .
7 Se 4i 10 Se 4i 3.59 .
7 Se 4i 11 Se 4i 3.67 .
7 Se 4i 12 Se 4i 3.56 .
7 Se 4i 13 Se 4i 5.58 .
7 Se 4i 14 Se 4i 3.52 .
8 Se 4i 9 Se 4i 3.59 .
8 Se 4i 10 Se 4i 6.75 .
8 Se 4i 11 Se 4i 3.56 .
8 Se 4i 12 Se 4i 3.67 .
8 Se 4i 13 Se 4i 3.52 .
8 Se 4i 14 Se 4i 5.58 .
9 Se 4i 10 Se 4i 3.52 .
9 Se 4i 11 Se 4i 5.58 .
9 Se 4i 12 Se 4i 3.52 .
9 Se 4i 13 Se 4i 3.67 .
9 Se 4i 14 Se 4i 3.56 .
10 Se 4i 11 Se 4i 3.52 .
10 Se 4i 12 Se 4i 5.58 .
10 Se 4i 13 Se 4i 3.56 .
10 Se 4i 14 Se 4i 3.67 .
11 Se 4i 12 Se 4i 3.64 .
11 Se 4i 13 Se 4i 6.75 .
11 Se 4i 14 Se 4i 3.46 .
12 Se 4i 13 Se 4i 3.46 .
12 Se 4i 14 Se 4i 6.75 .
13 Se 4i 14 Se 4i 3.64 .
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-5749
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