Material:

Mn2SiNi

ID:

MMD-2551

Explore database:

Compounds with the same formula: Mn2SiNi (2 entries 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

tetragonal

Space group number

119

Hermann-Mauguin

I-4m2

Hall

I -4 -2

Point group

-42m

Structure data:

Normalized formula

Mn2SiNi

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)

3.6169

b (Å)

3.6169

c (Å)

6.9752

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

91.252

Density (g/cm3)

7.157

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-205.1 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: Mn2SiNi

2 entries 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

0.09 μB/cell

Averaged magnetic moment

0.01 μB/atom

Magnetic polarization, Js = μ0Ms

0.01 T (= 8.0 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 Mn 2a 0.000000 0.000000 0.000000 0.05 . .
2 Mn 2a 0.500000 0.000000 0.250000 0.00 . .
3 Mn 2d 0.500000 0.500000 0.500000 0.04 . .
4 Mn 2d 0.000000 0.500000 0.750000 0.00 . .
5 Si 2c 0.000000 0.500000 0.250000 -0.00 . .
6 Si 2c 0.500000 0.000000 0.750000 -0.00 . .
7 Ni 2b 0.500000 0.500000 0.000000 -0.00 . .
8 Ni 2b 0.000000 0.000000 0.500000 -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 Mn 2a 2 Mn 2a 2.51 .
1 Mn 2a 3 Mn 2d 4.32 .
1 Mn 2a 4 Mn 2d 2.51 .
1 Mn 2a 5 Si 2c 2.51 .
1 Mn 2a 6 Si 2c 2.51 .
1 Mn 2a 7 Ni 2b 2.56 .
1 Mn 2a 8 Ni 2b 3.49 .
2 Mn 2a 3 Mn 2d 2.51 .
2 Mn 2a 4 Mn 2d 4.32 .
2 Mn 2a 5 Si 2c 2.56 .
2 Mn 2a 6 Si 2c 3.49 .
2 Mn 2a 7 Ni 2b 2.51 .
2 Mn 2a 8 Ni 2b 2.51 .
3 Mn 2d 4 Mn 2d 2.51 .
3 Mn 2d 5 Si 2c 2.51 .
3 Mn 2d 6 Si 2c 2.51 .
3 Mn 2d 7 Ni 2b 3.49 .
3 Mn 2d 8 Ni 2b 2.56 .
4 Mn 2d 5 Si 2c 3.49 .
4 Mn 2d 6 Si 2c 2.56 .
4 Mn 2d 7 Ni 2b 2.51 .
4 Mn 2d 8 Ni 2b 2.51 .
5 Si 2c 6 Si 2c 4.32 .
5 Si 2c 7 Ni 2b 2.51 .
5 Si 2c 8 Ni 2b 2.51 .
6 Si 2c 7 Ni 2b 2.51 .
6 Si 2c 8 Ni 2b 2.51 .
7 Ni 2b 8 Ni 2b 4.32 .
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-1221538
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