Material:

CrFe2Si

ID:

MMD-2067

Explore database:

Compounds with the same formula: CrFe2Si (1 entry found)
Compounds with the same elements: Cr-Fe-Si (2 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

cubic

Space group number

225

Hermann-Mauguin

Fm-3m

Hall

-F 4 2 3

Point group

m-3m

Structure data:

Normalized formula

CrFe2Si

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.5906

b (Å)

5.5906

c (Å)

5.5906

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

174.735

Density (g/cm3)

7.290

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-266.9 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: CrFe2Si

1 entry found

Compounds with the same elements: Cr-Fe-Si

2 entries found

Binary compounds in Cr-Fe system

8 entries found

Binary compounds in Cr-Si system

6 entries found

Binary compounds in Fe-Si system

47 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

8.00 μB/cell

Averaged magnetic moment

0.50 μB/atom

Magnetic polarization, Js = μ0Ms

0.53 T (= 421.8 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 1.47 . .
2 Cr 4a 0.000000 0.500000 0.500000 1.47 . .
3 Cr 4a 0.500000 0.000000 0.500000 1.47 . .
4 Cr 4a 0.500000 0.500000 0.000000 1.47 . .
5 Fe 8c 0.750000 0.250000 0.750000 0.24 . .
6 Fe 8c 0.750000 0.750000 0.750000 0.24 . .
7 Fe 8c 0.750000 0.750000 0.250000 0.24 . .
8 Fe 8c 0.750000 0.250000 0.250000 0.24 . .
9 Fe 8c 0.250000 0.250000 0.250000 0.24 . .
10 Fe 8c 0.250000 0.750000 0.250000 0.24 . .
11 Fe 8c 0.250000 0.750000 0.750000 0.24 . .
12 Fe 8c 0.250000 0.250000 0.750000 0.24 . .
13 Si 4b 0.000000 0.000000 0.500000 -0.03 . .
14 Si 4b 0.000000 0.500000 0.000000 -0.03 . .
15 Si 4b 0.500000 0.000000 0.000000 -0.03 . .
16 Si 4b 0.500000 0.500000 0.500000 -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 4a 2 Cr 4a 3.95 .
1 Cr 4a 3 Cr 4a 3.95 .
1 Cr 4a 4 Cr 4a 3.95 .
1 Cr 4a 5 Fe 8c 2.42 .
1 Cr 4a 6 Fe 8c 2.42 .
1 Cr 4a 7 Fe 8c 2.42 .
1 Cr 4a 8 Fe 8c 2.42 .
1 Cr 4a 9 Fe 8c 2.42 .
1 Cr 4a 10 Fe 8c 2.42 .
1 Cr 4a 11 Fe 8c 2.42 .
1 Cr 4a 12 Fe 8c 2.42 .
1 Cr 4a 13 Si 4b 2.80 .
1 Cr 4a 14 Si 4b 2.80 .
1 Cr 4a 15 Si 4b 2.80 .
1 Cr 4a 16 Si 4b 4.84 .
2 Cr 4a 3 Cr 4a 3.95 .
2 Cr 4a 4 Cr 4a 3.95 .
2 Cr 4a 5 Fe 8c 2.42 .
2 Cr 4a 6 Fe 8c 2.42 .
2 Cr 4a 7 Fe 8c 2.42 .
2 Cr 4a 8 Fe 8c 2.42 .
2 Cr 4a 9 Fe 8c 2.42 .
2 Cr 4a 10 Fe 8c 2.42 .
2 Cr 4a 11 Fe 8c 2.42 .
2 Cr 4a 12 Fe 8c 2.42 .
2 Cr 4a 13 Si 4b 2.80 .
2 Cr 4a 14 Si 4b 2.80 .
2 Cr 4a 15 Si 4b 4.84 .
2 Cr 4a 16 Si 4b 2.80 .
3 Cr 4a 4 Cr 4a 3.95 .
3 Cr 4a 5 Fe 8c 2.42 .
3 Cr 4a 6 Fe 8c 2.42 .
3 Cr 4a 7 Fe 8c 2.42 .
3 Cr 4a 8 Fe 8c 2.42 .
3 Cr 4a 9 Fe 8c 2.42 .
3 Cr 4a 10 Fe 8c 2.42 .
3 Cr 4a 11 Fe 8c 2.42 .
3 Cr 4a 12 Fe 8c 2.42 .
3 Cr 4a 13 Si 4b 2.80 .
3 Cr 4a 14 Si 4b 4.84 .
3 Cr 4a 15 Si 4b 2.80 .
3 Cr 4a 16 Si 4b 2.80 .
4 Cr 4a 5 Fe 8c 2.42 .
4 Cr 4a 6 Fe 8c 2.42 .
4 Cr 4a 7 Fe 8c 2.42 .
4 Cr 4a 8 Fe 8c 2.42 .
4 Cr 4a 9 Fe 8c 2.42 .
4 Cr 4a 10 Fe 8c 2.42 .
4 Cr 4a 11 Fe 8c 2.42 .
4 Cr 4a 12 Fe 8c 2.42 .
4 Cr 4a 13 Si 4b 4.84 .
4 Cr 4a 14 Si 4b 2.80 .
4 Cr 4a 15 Si 4b 2.80 .
4 Cr 4a 16 Si 4b 2.80 .
5 Fe 8c 6 Fe 8c 2.80 .
5 Fe 8c 7 Fe 8c 3.95 .
5 Fe 8c 8 Fe 8c 2.80 .
5 Fe 8c 9 Fe 8c 3.95 .
5 Fe 8c 10 Fe 8c 4.84 .
5 Fe 8c 11 Fe 8c 3.95 .
5 Fe 8c 12 Fe 8c 2.80 .
5 Fe 8c 13 Si 4b 2.42 .
5 Fe 8c 14 Si 4b 2.42 .
5 Fe 8c 15 Si 4b 2.42 .
5 Fe 8c 16 Si 4b 2.42 .
6 Fe 8c 7 Fe 8c 2.80 .
6 Fe 8c 8 Fe 8c 3.95 .
6 Fe 8c 9 Fe 8c 4.84 .
6 Fe 8c 10 Fe 8c 3.95 .
6 Fe 8c 11 Fe 8c 2.80 .
6 Fe 8c 12 Fe 8c 3.95 .
6 Fe 8c 13 Si 4b 2.42 .
6 Fe 8c 14 Si 4b 2.42 .
6 Fe 8c 15 Si 4b 2.42 .
6 Fe 8c 16 Si 4b 2.42 .
7 Fe 8c 8 Fe 8c 2.80 .
7 Fe 8c 9 Fe 8c 3.95 .
7 Fe 8c 10 Fe 8c 2.80 .
7 Fe 8c 11 Fe 8c 3.95 .
7 Fe 8c 12 Fe 8c 4.84 .
7 Fe 8c 13 Si 4b 2.42 .
7 Fe 8c 14 Si 4b 2.42 .
7 Fe 8c 15 Si 4b 2.42 .
7 Fe 8c 16 Si 4b 2.42 .
8 Fe 8c 9 Fe 8c 2.80 .
8 Fe 8c 10 Fe 8c 3.95 .
8 Fe 8c 11 Fe 8c 4.84 .
8 Fe 8c 12 Fe 8c 3.95 .
8 Fe 8c 13 Si 4b 2.42 .
8 Fe 8c 14 Si 4b 2.42 .
8 Fe 8c 15 Si 4b 2.42 .
8 Fe 8c 16 Si 4b 2.42 .
9 Fe 8c 10 Fe 8c 2.80 .
9 Fe 8c 11 Fe 8c 3.95 .
9 Fe 8c 12 Fe 8c 2.80 .
9 Fe 8c 13 Si 4b 2.42 .
9 Fe 8c 14 Si 4b 2.42 .
9 Fe 8c 15 Si 4b 2.42 .
9 Fe 8c 16 Si 4b 2.42 .
10 Fe 8c 11 Fe 8c 2.80 .
10 Fe 8c 12 Fe 8c 3.95 .
10 Fe 8c 13 Si 4b 2.42 .
10 Fe 8c 14 Si 4b 2.42 .
10 Fe 8c 15 Si 4b 2.42 .
10 Fe 8c 16 Si 4b 2.42 .
11 Fe 8c 12 Fe 8c 2.80 .
11 Fe 8c 13 Si 4b 2.42 .
11 Fe 8c 14 Si 4b 2.42 .
11 Fe 8c 15 Si 4b 2.42 .
11 Fe 8c 16 Si 4b 2.42 .
12 Fe 8c 13 Si 4b 2.42 .
12 Fe 8c 14 Si 4b 2.42 .
12 Fe 8c 15 Si 4b 2.42 .
12 Fe 8c 16 Si 4b 2.42 .
13 Si 4b 14 Si 4b 3.95 .
13 Si 4b 15 Si 4b 3.95 .
13 Si 4b 16 Si 4b 3.95 .
14 Si 4b 15 Si 4b 3.95 .
14 Si 4b 16 Si 4b 3.95 .
15 Si 4b 16 Si 4b 3.95 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1018068
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: