Material:

CrSi2

ID:

MMD-3655

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

181

Hermann-Mauguin

P6_422

Hall

P 64 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)

4.4070

b (Å)

4.4070

c (Å)

6.3657

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

107.070

Density (g/cm3)

5.033

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 3c 0.000000 0.500000 0.333333 0.00 . .
2 Cr 3c 0.500000 0.500000 0.666667 0.00 . .
3 Cr 3c 0.500000 0.000000 0.000000 0.00 . .
4 Si 6i 0.833839 0.667678 0.000000 -0.00 . .
5 Si 6i 0.166161 0.833839 0.666667 -0.00 . .
6 Si 6i 0.667678 0.833839 0.333333 -0.00 . .
7 Si 6i 0.166161 0.332322 0.000000 -0.00 . .
8 Si 6i 0.833839 0.166161 0.666667 -0.00 . .
9 Si 6i 0.332322 0.166161 0.333333 -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 3c 2 Cr 3c 3.06 .
1 Cr 3c 3 Cr 3c 3.06 .
1 Cr 3c 4 Si 6i 2.48 .
1 Cr 3c 5 Si 6i 2.48 .
1 Cr 3c 6 Si 6i 2.54 .
1 Cr 3c 7 Si 6i 2.48 .
1 Cr 3c 8 Si 6i 2.48 .
1 Cr 3c 9 Si 6i 2.54 .
2 Cr 3c 3 Cr 3c 3.06 .
2 Cr 3c 4 Si 6i 2.48 .
2 Cr 3c 5 Si 6i 2.54 .
2 Cr 3c 6 Si 6i 2.48 .
2 Cr 3c 7 Si 6i 2.48 .
2 Cr 3c 8 Si 6i 2.54 .
2 Cr 3c 9 Si 6i 2.48 .
3 Cr 3c 4 Si 6i 2.54 .
3 Cr 3c 5 Si 6i 2.48 .
3 Cr 3c 6 Si 6i 2.48 .
3 Cr 3c 7 Si 6i 2.54 .
3 Cr 3c 8 Si 6i 2.48 .
3 Cr 3c 9 Si 6i 2.48 .
4 Si 6i 5 Si 6i 2.47 .
4 Si 6i 6 Si 6i 2.47 .
4 Si 6i 7 Si 6i 2.54 .
4 Si 6i 8 Si 6i 3.05 .
4 Si 6i 9 Si 6i 3.05 .
5 Si 6i 6 Si 6i 3.05 .
5 Si 6i 7 Si 6i 3.05 .
5 Si 6i 8 Si 6i 2.54 .
5 Si 6i 9 Si 6i 2.47 .
6 Si 6i 7 Si 6i 3.05 .
6 Si 6i 8 Si 6i 2.47 .
6 Si 6i 9 Si 6i 2.54 .
7 Si 6i 8 Si 6i 2.47 .
7 Si 6i 9 Si 6i 2.47 .
8 Si 6i 9 Si 6i 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-11191
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