Material:

CrSiNi

ID:

MMD-3130

Explore database:

Compounds with the same formula: CrSiNi (1 entry found)
Compounds with the same elements: Cr-Si-Ni (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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

CrSiNi

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)

5.7624

b (Å)

3.6189

c (Å)

6.9032

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

143.957

Density (g/cm3)

6.403

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-373.8 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: CrSiNi

1 entry found

Compounds with the same elements: Cr-Si-Ni

2 entries found

Binary compounds in Cr-Si system

6 entries found

Binary compounds in Cr-Ni system

13 entries found

Binary compounds in Si-Ni system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.84 μB/cell

Averaged magnetic moment

0.65 μB/atom

Magnetic polarization, Js = μ0Ms

0.63 T (= 501.3 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 0.029094 0.318977 1.76 . .
2 Cr 4c 0.250000 0.529094 0.181023 1.76 . .
3 Cr 4c 0.750000 0.970906 0.681023 1.76 . .
4 Cr 4c 0.750000 0.470906 0.818977 1.76 . .
5 Si 4c 0.250000 0.255811 0.625417 -0.06 . .
6 Si 4c 0.250000 0.755811 0.874583 -0.06 . .
7 Si 4c 0.750000 0.744189 0.374583 -0.06 . .
8 Si 4c 0.750000 0.244189 0.125417 -0.06 . .
9 Ni 4c 0.250000 0.147027 0.941302 0.17 . .
10 Ni 4c 0.250000 0.647027 0.558698 0.17 . .
11 Ni 4c 0.750000 0.852973 0.058698 0.17 . .
12 Ni 4c 0.750000 0.352973 0.441302 0.17 . .
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 3.82 .
1 Cr 4c 4 Cr 4c 4.77 .
1 Cr 4c 5 Si 4c 2.27 .
1 Cr 4c 6 Si 4c 3.22 .
1 Cr 4c 7 Si 4c 3.08 .
1 Cr 4c 8 Si 4c 3.27 .
1 Cr 4c 9 Ni 4c 2.64 .
1 Cr 4c 10 Ni 4c 2.16 .
1 Cr 4c 11 Ni 4c 3.45 .
1 Cr 4c 12 Ni 4c 3.22 .
2 Cr 4c 3 Cr 4c 4.77 .
2 Cr 4c 4 Cr 4c 3.82 .
2 Cr 4c 5 Si 4c 3.22 .
2 Cr 4c 6 Si 4c 2.27 .
2 Cr 4c 7 Si 4c 3.27 .
2 Cr 4c 8 Si 4c 3.08 .
2 Cr 4c 9 Ni 4c 2.16 .
2 Cr 4c 10 Ni 4c 2.64 .
2 Cr 4c 11 Ni 4c 3.22 .
2 Cr 4c 12 Ni 4c 3.45 .
3 Cr 4c 4 Cr 4c 2.04 .
3 Cr 4c 5 Si 4c 3.08 .
3 Cr 4c 6 Si 4c 3.27 .
3 Cr 4c 7 Si 4c 2.27 .
3 Cr 4c 8 Si 4c 3.22 .
3 Cr 4c 9 Ni 4c 3.45 .
3 Cr 4c 10 Ni 4c 3.22 .
3 Cr 4c 11 Ni 4c 2.64 .
3 Cr 4c 12 Ni 4c 2.16 .
4 Cr 4c 5 Si 4c 3.27 .
4 Cr 4c 6 Si 4c 3.08 .
4 Cr 4c 7 Si 4c 3.22 .
4 Cr 4c 8 Si 4c 2.27 .
4 Cr 4c 9 Ni 4c 3.22 .
4 Cr 4c 10 Ni 4c 3.45 .
4 Cr 4c 11 Ni 4c 2.16 .
4 Cr 4c 12 Ni 4c 2.64 .
5 Si 4c 6 Si 4c 2.50 .
5 Si 4c 7 Si 4c 3.80 .
5 Si 4c 8 Si 4c 4.50 .
5 Si 4c 9 Ni 4c 2.22 .
5 Si 4c 10 Ni 4c 1.49 .
5 Si 4c 11 Ni 4c 4.40 .
5 Si 4c 12 Ni 4c 3.17 .
6 Si 4c 7 Si 4c 4.50 .
6 Si 4c 8 Si 4c 3.80 .
6 Si 4c 9 Ni 4c 1.49 .
6 Si 4c 10 Ni 4c 2.22 .
6 Si 4c 11 Ni 4c 3.17 .
6 Si 4c 12 Ni 4c 4.40 .
7 Si 4c 8 Si 4c 2.50 .
7 Si 4c 9 Ni 4c 4.40 .
7 Si 4c 10 Ni 4c 3.17 .
7 Si 4c 11 Ni 4c 2.22 .
7 Si 4c 12 Ni 4c 1.49 .
8 Si 4c 9 Ni 4c 3.17 .
8 Si 4c 10 Ni 4c 4.40 .
8 Si 4c 11 Ni 4c 1.49 .
8 Si 4c 12 Ni 4c 2.22 .
9 Ni 4c 10 Ni 4c 3.20 .
9 Ni 4c 11 Ni 4c 3.18 .
9 Ni 4c 12 Ni 4c 4.56 .
10 Ni 4c 11 Ni 4c 4.56 .
10 Ni 4c 12 Ni 4c 3.18 .
11 Ni 4c 12 Ni 4c 3.20 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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-1103085
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: