Material:

CrCoSi2

ID:

MMD-1879

Explore database:

Compounds with the same formula: CrCoSi2 (1 entry found)
Compounds with the same elements: Cr-Co-Si (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

4

Hermann-Mauguin

P2_1

Hall

P 2yb

Point group

2

Structure data:

Normalized formula

CrCoSi2

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)

4.5637

b (Å)

4.4599

c (Å)

4.5718

α (deg.)

90.000

β (deg.)

90.095

γ (deg.)

90.000

Volume (Å3)

93.052

Density (g/cm3)

5.964

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-412.8 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: CrCoSi2

1 entry found

Compounds with the same elements: Cr-Co-Si

3 entries found

Binary compounds in Cr-Co system

7 entries found

Binary compounds in Cr-Si system

6 entries found

Binary compounds in Co-Si system

17 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.14 μB/cell

Averaged magnetic moment

0.14 μB/atom

Magnetic polarization, Js = μ0Ms

0.14 T (= 111.4 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 0.874819 0.638487 0.898854 0.42 . .
2 Cr 2a 0.125181 0.138487 0.101146 0.42 . .
3 Co 2a 0.638997 0.362084 0.389852 0.11 . .
4 Co 2a 0.361003 0.862084 0.610148 0.11 . .
5 Si 2a 0.357964 0.656605 0.093841 -0.00 . .
6 Si 2a 0.642036 0.156605 0.906159 -0.00 . .
7 Si 2a 0.162100 0.342825 0.586762 -0.01 . .
8 Si 2a 0.837900 0.842825 0.413238 -0.01 . .
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 2.67 .
1 Cr 2a 3 Co 2a 2.78 .
1 Cr 2a 4 Co 2a 2.77 .
1 Cr 2a 5 Si 2a 2.38 .
1 Cr 2a 6 Si 2a 2.40 .
1 Cr 2a 7 Si 2a 2.35 .
1 Cr 2a 8 Si 2a 2.41 .
2 Cr 2a 3 Co 2a 2.77 .
2 Cr 2a 4 Co 2a 2.78 .
2 Cr 2a 5 Si 2a 2.40 .
2 Cr 2a 6 Si 2a 2.38 .
2 Cr 2a 7 Si 2a 2.41 .
2 Cr 2a 8 Si 2a 2.35 .
3 Co 2a 4 Co 2a 2.76 .
3 Co 2a 5 Si 2a 2.28 .
3 Co 2a 6 Si 2a 2.39 .
3 Co 2a 7 Si 2a 2.36 .
3 Co 2a 8 Si 2a 2.33 .
4 Co 2a 5 Si 2a 2.39 .
4 Co 2a 6 Si 2a 2.28 .
4 Co 2a 7 Si 2a 2.33 .
4 Co 2a 8 Si 2a 2.36 .
5 Si 2a 6 Si 2a 2.72 .
5 Si 2a 7 Si 2a 2.80 .
5 Si 2a 8 Si 2a 2.76 .
6 Si 2a 7 Si 2a 2.76 .
6 Si 2a 8 Si 2a 2.80 .
7 Si 2a 8 Si 2a 2.79 .
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:


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-1226249
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: