Material:

CrCoSi

ID:

MMD-1734

Explore database:

Compounds with the same formula: CrCoSi (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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

CrCoSi

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.7556

b (Å)

3.6007

c (Å)

6.7172

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

139.207

Density (g/cm3)

6.633

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-368.0 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: CrCoSi

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

4.12 μB/cell

Averaged magnetic moment

0.34 μB/atom

Magnetic polarization, Js = μ0Ms

0.34 T (= 270.6 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 4c 0.250000 0.026084 0.321616 1.00 . .
2 Cr 4c 0.250000 0.526084 0.178384 1.00 . .
3 Cr 4c 0.750000 0.973916 0.678384 1.00 . .
4 Cr 4c 0.750000 0.473916 0.821616 1.00 . .
5 Co 4c 0.250000 0.145538 0.942252 0.01 . .
6 Co 4c 0.250000 0.645538 0.557748 0.01 . .
7 Co 4c 0.750000 0.854462 0.057748 0.01 . .
8 Co 4c 0.750000 0.354462 0.442252 0.01 . .
9 Si 4c 0.250000 0.260627 0.624824 -0.02 . .
10 Si 4c 0.250000 0.760627 0.875176 -0.02 . .
11 Si 4c 0.750000 0.739373 0.375176 -0.02 . .
12 Si 4c 0.750000 0.239373 0.124824 -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 4c 2 Cr 4c 2.04 .
1 Cr 4c 3 Cr 4c 3.75 .
1 Cr 4c 4 Cr 4c 4.71 .
1 Cr 4c 5 Co 4c 2.58 .
1 Cr 4c 6 Co 4c 2.10 .
1 Cr 4c 7 Co 4c 3.44 .
1 Cr 4c 8 Co 4c 3.22 .
1 Cr 4c 9 Si 4c 2.20 .
1 Cr 4c 10 Si 4c 3.15 .
1 Cr 4c 11 Si 4c 3.08 .
1 Cr 4c 12 Si 4c 3.26 .
2 Cr 4c 3 Cr 4c 4.71 .
2 Cr 4c 4 Cr 4c 3.75 .
2 Cr 4c 5 Co 4c 2.10 .
2 Cr 4c 6 Co 4c 2.58 .
2 Cr 4c 7 Co 4c 3.22 .
2 Cr 4c 8 Co 4c 3.44 .
2 Cr 4c 9 Si 4c 3.15 .
2 Cr 4c 10 Si 4c 2.20 .
2 Cr 4c 11 Si 4c 3.26 .
2 Cr 4c 12 Si 4c 3.08 .
3 Cr 4c 4 Cr 4c 2.04 .
3 Cr 4c 5 Co 4c 3.44 .
3 Cr 4c 6 Co 4c 3.22 .
3 Cr 4c 7 Co 4c 2.58 .
3 Cr 4c 8 Co 4c 2.10 .
3 Cr 4c 9 Si 4c 3.08 .
3 Cr 4c 10 Si 4c 3.26 .
3 Cr 4c 11 Si 4c 2.20 .
3 Cr 4c 12 Si 4c 3.15 .
4 Cr 4c 5 Co 4c 3.22 .
4 Cr 4c 6 Co 4c 3.44 .
4 Cr 4c 7 Co 4c 2.10 .
4 Cr 4c 8 Co 4c 2.58 .
4 Cr 4c 9 Si 4c 3.26 .
4 Cr 4c 10 Si 4c 3.08 .
4 Cr 4c 11 Si 4c 3.15 .
4 Cr 4c 12 Si 4c 2.20 .
5 Co 4c 6 Co 4c 3.15 .
5 Co 4c 7 Co 4c 3.16 .
5 Co 4c 8 Co 4c 4.49 .
5 Co 4c 9 Si 4c 2.17 .
5 Co 4c 10 Si 4c 1.46 .
5 Co 4c 11 Si 4c 4.34 .
5 Co 4c 12 Si 4c 3.15 .
6 Co 4c 7 Co 4c 4.49 .
6 Co 4c 8 Co 4c 3.16 .
6 Co 4c 9 Si 4c 1.46 .
6 Co 4c 10 Si 4c 2.17 .
6 Co 4c 11 Si 4c 3.15 .
6 Co 4c 12 Si 4c 4.34 .
7 Co 4c 8 Co 4c 3.15 .
7 Co 4c 9 Si 4c 4.34 .
7 Co 4c 10 Si 4c 3.15 .
7 Co 4c 11 Si 4c 2.17 .
7 Co 4c 12 Si 4c 1.46 .
8 Co 4c 9 Si 4c 3.15 .
8 Co 4c 10 Si 4c 4.34 .
8 Co 4c 11 Si 4c 1.46 .
8 Co 4c 12 Si 4c 2.17 .
9 Si 4c 10 Si 4c 2.46 .
9 Si 4c 11 Si 4c 3.75 .
9 Si 4c 12 Si 4c 4.42 .
10 Si 4c 11 Si 4c 4.42 .
10 Si 4c 12 Si 4c 3.75 .
11 Si 4c 12 Si 4c 2.46 .
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-1095673
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: