Material:

MnNiGe

ID:

MMD-2735

Explore database:

Compounds with the same formula: MnNiGe (4 entries found)
Compounds with the same elements: Mn-Ni-Ge (6 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

MnNiGe

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)

6.0343

b (Å)

3.6657

c (Å)

7.1114

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

157.304

Density (g/cm3)

7.865

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-239.7 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: MnNiGe

4 entries found

Compounds with the same elements: Mn-Ni-Ge

6 entries found

Binary compounds in Mn-Ni system

5 entries found

Binary compounds in Mn-Ge system

14 entries found

Binary compounds in Ni-Ge system

12 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.93 μB/cell

Averaged magnetic moment

0.99 μB/atom

Magnetic polarization, Js = μ0Ms

0.88 T (= 700.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.67 MJ/m3 (= -0.65 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.53 MJ/m3 (= -0.52 meV/cell)

Magnetic anisotropy constant, Kb-a

0.13 MJ/m3 (= 0.13 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 4c 0.750000 0.465403 0.322254 2.98 . .
2 Mn 4c 0.250000 0.034597 0.822254 2.98 . .
3 Mn 4c 0.750000 0.965403 0.177746 2.98 . .
4 Mn 4c 0.250000 0.534597 0.677746 2.98 . .
5 Ni 4c 0.250000 0.141215 0.440993 0.11 . .
6 Ni 4c 0.750000 0.358785 0.940993 0.11 . .
7 Ni 4c 0.250000 0.641215 0.059007 0.11 . .
8 Ni 4c 0.750000 0.858785 0.559007 0.11 . .
9 Ge 4c 0.250000 0.252203 0.127616 -0.08 . .
10 Ge 4c 0.750000 0.747797 0.872384 -0.08 . .
11 Ge 4c 0.250000 0.752203 0.372384 -0.08 . .
12 Ge 4c 0.750000 0.247797 0.627616 -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 4c 2 Mn 4c 4.92 .
1 Mn 4c 3 Mn 4c 2.10 .
1 Mn 4c 4 Mn 4c 3.94 .
1 Mn 4c 5 Ni 4c 3.35 .
1 Mn 4c 6 Ni 4c 2.74 .
1 Mn 4c 7 Ni 4c 3.61 .
1 Mn 4c 8 Ni 4c 2.22 .
1 Mn 4c 9 Ge 4c 3.41 .
1 Mn 4c 10 Ge 4c 3.36 .
1 Mn 4c 11 Ge 4c 3.21 .
1 Mn 4c 12 Ge 4c 2.31 .
2 Mn 4c 3 Mn 4c 3.94 .
2 Mn 4c 4 Mn 4c 2.10 .
2 Mn 4c 5 Ni 4c 2.74 .
2 Mn 4c 6 Ni 4c 3.35 .
2 Mn 4c 7 Ni 4c 2.22 .
2 Mn 4c 8 Ni 4c 3.61 .
2 Mn 4c 9 Ge 4c 2.31 .
2 Mn 4c 10 Ge 4c 3.21 .
2 Mn 4c 11 Ge 4c 3.36 .
2 Mn 4c 12 Ge 4c 3.41 .
3 Mn 4c 4 Mn 4c 4.92 .
3 Mn 4c 5 Ni 4c 3.61 .
3 Mn 4c 6 Ni 4c 2.22 .
3 Mn 4c 7 Ni 4c 3.35 .
3 Mn 4c 8 Ni 4c 2.74 .
3 Mn 4c 9 Ge 4c 3.21 .
3 Mn 4c 10 Ge 4c 2.31 .
3 Mn 4c 11 Ge 4c 3.41 .
3 Mn 4c 12 Ge 4c 3.36 .
4 Mn 4c 5 Ni 4c 2.22 .
4 Mn 4c 6 Ni 4c 3.61 .
4 Mn 4c 7 Ni 4c 2.74 .
4 Mn 4c 8 Ni 4c 3.35 .
4 Mn 4c 9 Ge 4c 3.36 .
4 Mn 4c 10 Ge 4c 3.41 .
4 Mn 4c 11 Ge 4c 2.31 .
4 Mn 4c 12 Ge 4c 3.21 .
5 Ni 4c 6 Ni 4c 4.73 .
5 Ni 4c 7 Ni 4c 3.28 .
5 Ni 4c 8 Ni 4c 3.30 .
5 Ni 4c 9 Ge 4c 2.27 .
5 Ni 4c 10 Ge 4c 4.54 .
5 Ni 4c 11 Ge 4c 1.51 .
5 Ni 4c 12 Ge 4c 3.32 .
6 Ni 4c 7 Ni 4c 3.30 .
6 Ni 4c 8 Ni 4c 3.28 .
6 Ni 4c 9 Ge 4c 3.32 .
6 Ni 4c 10 Ge 4c 1.51 .
6 Ni 4c 11 Ge 4c 4.54 .
6 Ni 4c 12 Ge 4c 2.27 .
7 Ni 4c 8 Ni 4c 4.73 .
7 Ni 4c 9 Ge 4c 1.51 .
7 Ni 4c 10 Ge 4c 3.32 .
7 Ni 4c 11 Ge 4c 2.27 .
7 Ni 4c 12 Ge 4c 4.54 .
8 Ni 4c 9 Ge 4c 4.54 .
8 Ni 4c 10 Ge 4c 2.27 .
8 Ni 4c 11 Ge 4c 3.32 .
8 Ni 4c 12 Ge 4c 1.51 .
9 Ge 4c 10 Ge 4c 3.96 .
9 Ge 4c 11 Ge 4c 2.53 .
9 Ge 4c 12 Ge 4c 4.66 .
10 Ge 4c 11 Ge 4c 4.66 .
10 Ge 4c 12 Ge 4c 2.53 .
11 Ge 4c 12 Ge 4c 3.96 .
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-20007
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