Material:

CrFeSi2

ID:

MMD-2260

Explore database:

Compounds with the same formula: CrFeSi2 (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

monoclinic

Space group number

4

Hermann-Mauguin

P2_1

Hall

P 2yb

Point group

2

Structure data:

Normalized formula

CrFeSi2

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

4.5326

b (Å)

4.5002

c (Å)

4.5424

α (deg.)

90.000

β (deg.)

90.878

γ (deg.)

90.000

Volume (Å3)

92.644

Density (g/cm3)

5.879

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-387.4 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: CrFeSi2

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

2.35 μB/cell

Averaged magnetic moment

0.29 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 2a 0.630076 0.637487 0.105619 0.64 . .
2 Cr 2a 0.369924 0.137487 0.894381 0.64 . .
3 Fe 2a 0.858785 0.362139 0.614249 0.51 . .
4 Fe 2a 0.141215 0.862139 0.385751 0.51 . .
5 Si 2a 0.336078 0.345625 0.409010 -0.02 . .
6 Si 2a 0.663922 0.845625 0.590990 -0.02 . .
7 Si 2a 0.145005 0.654749 0.901794 -0.02 . .
8 Si 2a 0.854995 0.154749 0.098206 -0.02 . .
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 2.71 .
1 Cr 2a 3 Fe 2a 2.77 .
1 Cr 2a 4 Fe 2a 2.76 .
1 Cr 2a 5 Si 2a 2.34 .
1 Cr 2a 6 Si 2a 2.40 .
1 Cr 2a 7 Si 2a 2.37 .
1 Cr 2a 8 Si 2a 2.40 .
2 Cr 2a 3 Fe 2a 2.76 .
2 Cr 2a 4 Fe 2a 2.77 .
2 Cr 2a 5 Si 2a 2.40 .
2 Cr 2a 6 Si 2a 2.34 .
2 Cr 2a 7 Si 2a 2.40 .
2 Cr 2a 8 Si 2a 2.37 .
3 Fe 2a 4 Fe 2a 2.80 .
3 Fe 2a 5 Si 2a 2.37 .
3 Fe 2a 6 Si 2a 2.35 .
3 Fe 2a 7 Si 2a 2.25 .
3 Fe 2a 8 Si 2a 2.39 .
4 Fe 2a 5 Si 2a 2.35 .
4 Fe 2a 6 Si 2a 2.37 .
4 Fe 2a 7 Si 2a 2.39 .
4 Fe 2a 8 Si 2a 2.25 .
5 Si 2a 6 Si 2a 2.81 .
5 Si 2a 7 Si 2a 2.78 .
5 Si 2a 8 Si 2a 2.72 .
6 Si 2a 7 Si 2a 2.72 .
6 Si 2a 8 Si 2a 2.78 .
7 Si 2a 8 Si 2a 2.76 .
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-1226256
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