Material:

MnSiNi

ID:

MMD-2743

Explore database:

Compounds with the same formula: MnSiNi (3 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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

MnSiNi

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)

5.8380

b (Å)

3.5655

c (Å)

6.8925

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

143.471

Density (g/cm3)

6.561

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-480.3 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: MnSiNi

3 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

11.18 μB/cell

Averaged magnetic moment

0.93 μB/atom

Magnetic polarization, Js = μ0Ms

0.91 T (= 724.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.66 MJ/m3 (= -0.59 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.57 MJ/m3 (= -0.51 meV/cell)

Magnetic anisotropy constant, Kb-a

0.08 MJ/m3 (= 0.07 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

1.00

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 4c 0.750000 0.468433 0.326955 2.68 . .
2 Mn 4c 0.250000 0.031567 0.826955 2.68 . .
3 Mn 4c 0.750000 0.968433 0.173045 2.68 . .
4 Mn 4c 0.250000 0.531567 0.673045 2.68 . .
5 Si 4c 0.250000 0.257797 0.129189 -0.08 . .
6 Si 4c 0.250000 0.757797 0.370811 -0.08 . .
7 Si 4c 0.750000 0.742203 0.870811 -0.08 . .
8 Si 4c 0.750000 0.242203 0.629189 -0.08 . .
9 Ni 4c 0.250000 0.643410 0.058615 0.20 . .
10 Ni 4c 0.250000 0.143410 0.441385 0.20 . .
11 Ni 4c 0.750000 0.856590 0.558615 0.20 . .
12 Ni 4c 0.750000 0.356590 0.941385 0.20 . .
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 4c 2 Mn 4c 4.78 .
1 Mn 4c 3 Mn 4c 2.07 .
1 Mn 4c 4 Mn 4c 3.78 .
1 Mn 4c 5 Si 4c 3.31 .
1 Mn 4c 6 Si 4c 3.11 .
1 Mn 4c 7 Si 4c 3.29 .
1 Mn 4c 8 Si 4c 2.23 .
1 Mn 4c 9 Ni 4c 3.51 .
1 Mn 4c 10 Ni 4c 3.24 .
1 Mn 4c 11 Ni 4c 2.11 .
1 Mn 4c 12 Ni 4c 2.69 .
2 Mn 4c 3 Mn 4c 3.78 .
2 Mn 4c 4 Mn 4c 2.07 .
2 Mn 4c 5 Si 4c 2.23 .
2 Mn 4c 6 Si 4c 3.29 .
2 Mn 4c 7 Si 4c 3.11 .
2 Mn 4c 8 Si 4c 3.31 .
2 Mn 4c 9 Ni 4c 2.11 .
2 Mn 4c 10 Ni 4c 2.69 .
2 Mn 4c 11 Ni 4c 3.51 .
2 Mn 4c 12 Ni 4c 3.24 .
3 Mn 4c 4 Mn 4c 4.78 .
3 Mn 4c 5 Si 4c 3.11 .
3 Mn 4c 6 Si 4c 3.31 .
3 Mn 4c 7 Si 4c 2.23 .
3 Mn 4c 8 Si 4c 3.29 .
3 Mn 4c 9 Ni 4c 3.24 .
3 Mn 4c 10 Ni 4c 3.51 .
3 Mn 4c 11 Ni 4c 2.69 .
3 Mn 4c 12 Ni 4c 2.11 .
4 Mn 4c 5 Si 4c 3.29 .
4 Mn 4c 6 Si 4c 2.23 .
4 Mn 4c 7 Si 4c 3.31 .
4 Mn 4c 8 Si 4c 3.11 .
4 Mn 4c 9 Ni 4c 2.69 .
4 Mn 4c 10 Ni 4c 2.11 .
4 Mn 4c 11 Ni 4c 3.24 .
4 Mn 4c 12 Ni 4c 3.51 .
5 Si 4c 6 Si 4c 2.44 .
5 Si 4c 7 Si 4c 3.83 .
5 Si 4c 8 Si 4c 4.52 .
5 Si 4c 9 Ni 4c 1.46 .
5 Si 4c 10 Ni 4c 2.19 .
5 Si 4c 11 Ni 4c 4.40 .
5 Si 4c 12 Ni 4c 3.21 .
6 Si 4c 7 Si 4c 4.52 .
6 Si 4c 8 Si 4c 3.83 .
6 Si 4c 9 Ni 4c 2.19 .
6 Si 4c 10 Ni 4c 1.46 .
6 Si 4c 11 Ni 4c 3.21 .
6 Si 4c 12 Ni 4c 4.40 .
7 Si 4c 8 Si 4c 2.44 .
7 Si 4c 9 Ni 4c 3.21 .
7 Si 4c 10 Ni 4c 4.40 .
7 Si 4c 11 Ni 4c 2.19 .
7 Si 4c 12 Ni 4c 1.46 .
8 Si 4c 9 Ni 4c 4.40 .
8 Si 4c 10 Ni 4c 3.21 .
8 Si 4c 11 Ni 4c 1.46 .
8 Si 4c 12 Ni 4c 2.19 .
9 Ni 4c 10 Ni 4c 3.18 .
9 Ni 4c 11 Ni 4c 4.58 .
9 Ni 4c 12 Ni 4c 3.20 .
10 Ni 4c 11 Ni 4c 3.20 .
10 Ni 4c 12 Ni 4c 4.58 .
11 Ni 4c 12 Ni 4c 3.18 .
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:

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) = (18, 10, 10) 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-20949
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