Material:

Cr(FeSe2)2

ID:

MMD-2395

Explore database:

Compounds with the same formula: Cr(FeSe2)2 (2 entries 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

Cr(FeSe2)2

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)

12.8093

b (Å)

3.5269

c (Å)

6.1938

α (deg.)

90.000

β (deg.)

116.975

γ (deg.)

90.000

Volume (Å3)

249.376

Density (g/cm3)

6.386

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-297.9 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: Cr(FeSe2)2

2 entries 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

14.47 μB/cell

Averaged magnetic moment

1.03 μB/atom

Magnetic polarization, Js = μ0Ms

0.68 T (= 541.1 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 0.000000 0.000000 0.000000 2.78 . .
2 Cr 2a 0.500000 0.500000 -0.000000 2.78 . .
3 Fe 4i 0.244007 0.500000 0.692861 2.11 . .
4 Fe 4i 0.755993 0.500000 0.307139 2.11 . .
5 Fe 4i 0.744007 0.000000 0.692861 2.11 . .
6 Fe 4i 0.255993 0.000000 0.307139 2.11 . .
7 Se 4i 0.112703 0.000000 0.456706 -0.05 . .
8 Se 4i 0.887297 0.000000 0.543294 -0.05 . .
9 Se 4i 0.612703 0.500000 0.456706 -0.05 . .
10 Se 4i 0.387297 0.500000 0.543294 -0.05 . .
11 Se 4i 0.139932 0.500000 0.980784 -0.04 . .
12 Se 4i 0.860068 0.500000 0.019216 -0.04 . .
13 Se 4i 0.639932 0.000000 0.980784 -0.04 . .
14 Se 4i 0.360068 0.000000 0.019216 -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 2a 2 Cr 2a 6.64 .
1 Cr 2a 3 Fe 4i 4.37 .
1 Cr 2a 4 Fe 4i 4.37 .
1 Cr 2a 5 Fe 4i 2.95 .
1 Cr 2a 6 Fe 4i 2.95 .
1 Cr 2a 7 Se 4i 2.53 .
1 Cr 2a 8 Se 4i 2.53 .
1 Cr 2a 9 Se 4i 4.89 .
1 Cr 2a 10 Se 4i 4.89 .
1 Cr 2a 11 Se 4i 2.56 .
1 Cr 2a 12 Se 4i 2.56 .
1 Cr 2a 13 Se 4i 4.56 .
1 Cr 2a 14 Se 4i 4.56 .
2 Cr 2a 3 Fe 4i 2.95 .
2 Cr 2a 4 Fe 4i 2.95 .
2 Cr 2a 5 Fe 4i 4.37 .
2 Cr 2a 6 Fe 4i 4.37 .
2 Cr 2a 7 Se 4i 4.89 .
2 Cr 2a 8 Se 4i 4.89 .
2 Cr 2a 9 Se 4i 2.53 .
2 Cr 2a 10 Se 4i 2.53 .
2 Cr 2a 11 Se 4i 4.56 .
2 Cr 2a 12 Se 4i 4.56 .
2 Cr 2a 13 Se 4i 2.56 .
2 Cr 2a 14 Se 4i 2.56 .
3 Fe 4i 4 Fe 4i 5.59 .
3 Fe 4i 5 Fe 4i 6.64 .
3 Fe 4i 6 Fe 4i 3.03 .
3 Fe 4i 7 Se 4i 2.42 .
3 Fe 4i 8 Se 4i 4.58 .
3 Fe 4i 9 Se 4i 4.94 .
3 Fe 4i 10 Se 4i 2.40 .
3 Fe 4i 11 Se 4i 2.67 .
3 Fe 4i 12 Se 4i 4.79 .
3 Fe 4i 13 Se 4i 4.88 .
3 Fe 4i 14 Se 4i 2.58 .
4 Fe 4i 5 Fe 4i 3.03 .
4 Fe 4i 6 Fe 4i 6.64 .
4 Fe 4i 7 Se 4i 4.58 .
4 Fe 4i 8 Se 4i 2.42 .
4 Fe 4i 9 Se 4i 2.40 .
4 Fe 4i 10 Se 4i 4.94 .
4 Fe 4i 11 Se 4i 4.79 .
4 Fe 4i 12 Se 4i 2.67 .
4 Fe 4i 13 Se 4i 2.58 .
4 Fe 4i 14 Se 4i 4.88 .
5 Fe 4i 6 Fe 4i 5.59 .
5 Fe 4i 7 Se 4i 4.94 .
5 Fe 4i 8 Se 4i 2.40 .
5 Fe 4i 9 Se 4i 2.42 .
5 Fe 4i 10 Se 4i 4.58 .
5 Fe 4i 11 Se 4i 4.88 .
5 Fe 4i 12 Se 4i 2.58 .
5 Fe 4i 13 Se 4i 2.67 .
5 Fe 4i 14 Se 4i 4.79 .
6 Fe 4i 7 Se 4i 2.40 .
6 Fe 4i 8 Se 4i 4.94 .
6 Fe 4i 9 Se 4i 4.58 .
6 Fe 4i 10 Se 4i 2.42 .
6 Fe 4i 11 Se 4i 2.58 .
6 Fe 4i 12 Se 4i 4.88 .
6 Fe 4i 13 Se 4i 4.79 .
6 Fe 4i 14 Se 4i 2.67 .
7 Se 4i 8 Se 4i 3.17 .
7 Se 4i 9 Se 4i 6.64 .
7 Se 4i 10 Se 4i 3.75 .
7 Se 4i 11 Se 4i 3.57 .
7 Se 4i 12 Se 4i 3.60 .
7 Se 4i 13 Se 4i 5.40 .
7 Se 4i 14 Se 4i 3.49 .
8 Se 4i 9 Se 4i 3.75 .
8 Se 4i 10 Se 4i 6.64 .
8 Se 4i 11 Se 4i 3.60 .
8 Se 4i 12 Se 4i 3.57 .
8 Se 4i 13 Se 4i 3.49 .
8 Se 4i 14 Se 4i 5.40 .
9 Se 4i 10 Se 4i 3.17 .
9 Se 4i 11 Se 4i 5.40 .
9 Se 4i 12 Se 4i 3.49 .
9 Se 4i 13 Se 4i 3.57 .
9 Se 4i 14 Se 4i 3.60 .
10 Se 4i 11 Se 4i 3.49 .
10 Se 4i 12 Se 4i 5.40 .
10 Se 4i 13 Se 4i 3.60 .
10 Se 4i 14 Se 4i 3.57 .
11 Se 4i 12 Se 4i 3.70 .
11 Se 4i 13 Se 4i 6.64 .
11 Se 4i 14 Se 4i 3.24 .
12 Se 4i 13 Se 4i 3.24 .
12 Se 4i 14 Se 4i 6.64 .
13 Se 4i 14 Se 4i 3.70 .
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-568349
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