Material:

CrSi2

ID:

MMD-3673

Explore database:

Compounds with the same formula: CrSi2 (3 entries found)
Compounds with the same elements: Cr-Si (6 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

hexagonal

Space group number

180

Hermann-Mauguin

P6_222

Hall

P 62 2c (0 0 1)

Point group

622

Structure data:

Normalized formula

CrSi2

The number of formula units per unit cell

3

The total number of atoms per unit cell

9

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

4.4076

b (Å)

4.4076

c (Å)

6.3664

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

107.111

Density (g/cm3)

5.031

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-360.8 meV/atom

Formation energy above hull

13.4 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: CrSi2

3 entries found

Compounds with the same elements: Cr-Si

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Cr 3d 0.500000 0.000000 0.500000 0.00 . .
2 Cr 3d 0.000000 0.500000 0.166667 0.00 . .
3 Cr 3d 0.500000 0.500000 0.833333 0.00 . .
4 Si 6j 0.166163 0.833837 0.833333 -0.00 . .
5 Si 6j 0.332325 0.166163 0.166667 -0.00 . .
6 Si 6j 0.833837 0.667675 0.500000 -0.00 . .
7 Si 6j 0.833837 0.166163 0.833333 -0.00 . .
8 Si 6j 0.667675 0.833837 0.166667 -0.00 . .
9 Si 6j 0.166163 0.332325 0.500000 -0.00 . .
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 3d 2 Cr 3d 3.06 .
1 Cr 3d 3 Cr 3d 3.06 .
1 Cr 3d 4 Si 6j 2.48 .
1 Cr 3d 5 Si 6j 2.48 .
1 Cr 3d 6 Si 6j 2.54 .
1 Cr 3d 7 Si 6j 2.48 .
1 Cr 3d 8 Si 6j 2.48 .
1 Cr 3d 9 Si 6j 2.54 .
2 Cr 3d 3 Cr 3d 3.06 .
2 Cr 3d 4 Si 6j 2.48 .
2 Cr 3d 5 Si 6j 2.54 .
2 Cr 3d 6 Si 6j 2.48 .
2 Cr 3d 7 Si 6j 2.48 .
2 Cr 3d 8 Si 6j 2.54 .
2 Cr 3d 9 Si 6j 2.48 .
3 Cr 3d 4 Si 6j 2.54 .
3 Cr 3d 5 Si 6j 2.48 .
3 Cr 3d 6 Si 6j 2.48 .
3 Cr 3d 7 Si 6j 2.54 .
3 Cr 3d 8 Si 6j 2.48 .
3 Cr 3d 9 Si 6j 2.48 .
4 Si 6j 5 Si 6j 2.47 .
4 Si 6j 6 Si 6j 2.47 .
4 Si 6j 7 Si 6j 2.54 .
4 Si 6j 8 Si 6j 3.05 .
4 Si 6j 9 Si 6j 3.05 .
5 Si 6j 6 Si 6j 3.05 .
5 Si 6j 7 Si 6j 3.05 .
5 Si 6j 8 Si 6j 2.54 .
5 Si 6j 9 Si 6j 2.47 .
6 Si 6j 7 Si 6j 3.05 .
6 Si 6j 8 Si 6j 2.47 .
6 Si 6j 9 Si 6j 2.54 .
7 Si 6j 8 Si 6j 2.47 .
7 Si 6j 9 Si 6j 2.47 .
8 Si 6j 9 Si 6j 3.05 .
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-1222
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