Material:

MnSi2Ni

ID:

MMD-2552

Explore database:

Compounds with the same formula: MnSi2Ni (1 entry found)
Compounds with the same elements: Mn-Si-Ni (12 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

MnSi2Ni

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)

4.5091

b (Å)

4.5026

c (Å)

4.5198

α (deg.)

90.000

β (deg.)

90.880

γ (deg.)

90.000

Volume (Å3)

91.755

Density (g/cm3)

6.146

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-469.3 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: MnSi2Ni

1 entry found

Compounds with the same elements: Mn-Si-Ni

12 entries found

Binary compounds in Mn-Si system

11 entries found

Binary compounds in Mn-Ni system

5 entries found

Binary compounds in Si-Ni system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.99 μB/cell

Averaged magnetic moment

0.25 μB/atom

Magnetic polarization, Js = μ0Ms

0.25 T (= 198.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.05 MJ/m3 (= -0.03 meV/cell)

Magnetic anisotropy constant, Kb-c

0.16 MJ/m3 (= 0.09 meV/cell)

Magnetic anisotropy constant, Kb-a

0.21 MJ/m3 (= 0.12 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

1.03

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 2a 0.637661 0.356419 0.390606 0.93 . .
2 Mn 2a 0.362339 0.856419 0.609394 0.93 . .
3 Si 2a 0.345980 0.660727 0.094671 -0.02 . .
4 Si 2a 0.654020 0.160727 0.905329 -0.02 . .
5 Si 2a 0.151782 0.343665 0.586542 -0.03 . .
6 Si 2a 0.848218 0.843665 0.413458 -0.03 . .
7 Ni 2a 0.858337 0.639188 0.894468 0.09 . .
8 Ni 2a 0.141663 0.139188 0.105532 0.09 . .
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 Mn 2a 2 Mn 2a 2.76 .
1 Mn 2a 3 Si 2a 2.31 .
1 Mn 2a 4 Si 2a 2.37 .
1 Mn 2a 5 Si 2a 2.38 .
1 Mn 2a 6 Si 2a 2.39 .
1 Mn 2a 7 Ni 2a 2.78 .
1 Mn 2a 8 Ni 2a 2.74 .
2 Mn 2a 3 Si 2a 2.37 .
2 Mn 2a 4 Si 2a 2.31 .
2 Mn 2a 5 Si 2a 2.39 .
2 Mn 2a 6 Si 2a 2.38 .
2 Mn 2a 7 Ni 2a 2.74 .
2 Mn 2a 8 Ni 2a 2.78 .
3 Si 2a 4 Si 2a 2.79 .
3 Si 2a 5 Si 2a 2.79 .
3 Si 2a 6 Si 2a 2.79 .
3 Si 2a 7 Ni 2a 2.37 .
3 Si 2a 8 Ni 2a 2.34 .
4 Si 2a 5 Si 2a 2.79 .
4 Si 2a 6 Si 2a 2.79 .
4 Si 2a 7 Ni 2a 2.34 .
4 Si 2a 8 Ni 2a 2.37 .
5 Si 2a 6 Si 2a 2.74 .
5 Si 2a 7 Ni 2a 2.35 .
5 Si 2a 8 Ni 2a 2.36 .
6 Si 2a 7 Ni 2a 2.36 .
6 Si 2a 8 Ni 2a 2.35 .
7 Ni 2a 8 Ni 2a 2.75 .
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) = (12, 12, 12) 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-1221554
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: