Material:

Mn2SiNi2Ge

ID:

MMD-3531

Explore database:

Compounds with the same formula: Mn2SiNi2Ge (1 entry found)
Compounds with the same elements: Mn-Si-Ni-Ge (1 entry 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

26

Hermann-Mauguin

Pmc2_1

Hall

P 2c -2

Point group

mm2

Structure data:

Normalized formula

Mn2SiNi2Ge

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

3.6090

b (Å)

6.9971

c (Å)

5.9228

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

149.565

Density (g/cm3)

7.283

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-357.0 meV/atom

Formation energy above hull

Phase diagram:


Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: Mn2SiNi2Ge

1 entry found

Compounds with the same elements: Mn-Si-Ni-Ge

1 entry found

Ternary compounds in Mn-Si-Ni system

12 entries found

Ternary compounds in Mn-Si-Ge system

2 entries found

Ternary compounds in Mn-Ni-Ge system

6 entries found

Ternary compounds in Si-Ni-Ge system

1 entry found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.53 μB/cell

Averaged magnetic moment

0.96 μB/atom

Magnetic polarization, Js = μ0Ms

0.90 T (= 716.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.65 MJ/m3 (= -0.61 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.55 MJ/m3 (= -0.51 meV/cell)

Magnetic anisotropy constant, Kb-a

0.11 MJ/m3 (= 0.10 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

1.01

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 2b 0.500000 0.464736 0.078961 2.81 . .
2 Mn 2b 0.500000 0.964736 0.921039 2.81 . .
3 Mn 2a 0.000000 0.528226 0.427369 2.79 . .
4 Mn 2a 0.000000 0.028226 0.572631 2.79 . .
5 Si 2b 0.500000 0.742440 0.621791 -0.08 . .
6 Si 2b 0.500000 0.242440 0.378209 -0.08 . .
7 Ni 2b 0.500000 0.360682 0.682103 0.16 . .
8 Ni 2b 0.500000 0.860682 0.317897 0.16 . .
9 Ni 2a 0.000000 0.647955 0.801208 0.17 . .
10 Ni 2a 0.000000 0.147955 0.198792 0.17 . .
11 Ge 2a 0.000000 0.255962 0.878140 -0.08 . .
12 Ge 2a 0.000000 0.755961 0.121860 -0.08 . .
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 2b 2 Mn 2b 3.62 .
1 Mn 2b 3 Mn 2a 2.78 .
1 Mn 2b 4 Mn 2a 4.60 .
1 Mn 2b 5 Si 2b 3.33 .
1 Mn 2b 6 Si 2b 2.36 .
1 Mn 2b 7 Ni 2b 2.46 .
1 Mn 2b 8 Ni 2b 3.11 .
1 Mn 2b 9 Ni 2a 2.76 .
1 Mn 2b 10 Ni 2a 2.95 .
1 Mn 2b 11 Ge 2a 2.61 .
1 Mn 2b 12 Ge 2a 2.73 .
2 Mn 2b 3 Mn 2a 4.60 .
2 Mn 2b 4 Mn 2a 2.78 .
2 Mn 2b 5 Si 2b 2.36 .
2 Mn 2b 6 Si 2b 3.33 .
2 Mn 2b 7 Ni 2b 3.11 .
2 Mn 2b 8 Ni 2b 2.46 .
2 Mn 2b 9 Ni 2a 2.95 .
2 Mn 2b 10 Ni 2a 2.76 .
2 Mn 2b 11 Ge 2a 2.73 .
2 Mn 2b 12 Ge 2a 2.61 .
3 Mn 2a 4 Mn 2a 3.60 .
3 Mn 2a 5 Si 2b 2.61 .
3 Mn 2a 6 Si 2b 2.71 .
3 Mn 2a 7 Ni 2b 2.63 .
3 Mn 2a 8 Ni 2b 3.01 .
3 Mn 2a 9 Ni 2a 2.37 .
3 Mn 2a 10 Ni 2a 2.99 .
3 Mn 2a 11 Ge 2a 3.28 .
3 Mn 2a 12 Ge 2a 2.41 .
4 Mn 2a 5 Si 2b 2.71 .
4 Mn 2a 6 Si 2b 2.61 .
4 Mn 2a 7 Ni 2b 3.01 .
4 Mn 2a 8 Ni 2b 2.63 .
4 Mn 2a 9 Ni 2a 2.99 .
4 Mn 2a 10 Ni 2a 2.37 .
4 Mn 2a 11 Ge 2a 2.41 .
4 Mn 2a 12 Ge 2a 3.28 .
5 Si 2b 6 Si 2b 3.78 .
5 Si 2b 7 Ni 2b 2.69 .
5 Si 2b 8 Ni 2b 1.98 .
5 Si 2b 9 Ni 2a 2.20 .
5 Si 2b 10 Ni 2a 4.19 .
5 Si 2b 11 Ge 2a 4.14 .
5 Si 2b 12 Ge 2a 3.47 .
6 Si 2b 7 Ni 2b 1.98 .
6 Si 2b 8 Ni 2b 2.69 .
6 Si 2b 9 Ni 2a 4.19 .
6 Si 2b 10 Ni 2a 2.20 .
6 Si 2b 11 Ge 2a 3.47 .
6 Si 2b 12 Ge 2a 4.14 .
7 Ni 2b 8 Ni 2b 4.11 .
7 Ni 2b 9 Ni 2a 2.79 .
7 Ni 2b 10 Ni 2a 3.70 .
7 Ni 2b 11 Ge 2a 2.27 .
7 Ni 2b 12 Ge 2a 4.21 .
8 Ni 2b 9 Ni 2a 3.70 .
8 Ni 2b 10 Ni 2a 2.79 .
8 Ni 2b 11 Ge 2a 4.21 .
8 Ni 2b 12 Ge 2a 2.27 .
9 Ni 2a 10 Ni 2a 4.22 .
9 Ni 2a 11 Ge 2a 2.78 .
9 Ni 2a 12 Ge 2a 2.04 .
10 Ni 2a 11 Ge 2a 2.04 .
10 Ni 2a 12 Ge 2a 2.78 .
11 Ge 2a 12 Ge 2a 3.78 .
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, 8) 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-1221860
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