Material:

Mn4CoNi3Ge4

ID:

MMD-3534

Explore database:

Compounds with the same formula: Mn4CoNi3Ge4 (1 entry found)
Compounds with the same elements: Mn-Co-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

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

Mn4CoNi3Ge4

The number of formula units per unit cell

1

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

12

Structure search

MP

Lattice parameters:

a (Å)

5.9538

b (Å)

3.6902

c (Å)

7.0969

α (deg.)

90.000

β (deg.)

90.223

γ (deg.)

90.000

Volume (Å3)

155.922

Density (g/cm3)

7.938

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-220.9 meV/atom

Formation energy above hull

Phase diagram:


Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: Mn4CoNi3Ge4

1 entry found

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

1 entry found

Ternary compounds in Mn-Co-Ni system

No entries found

Ternary compounds in Mn-Co-Ge system

7 entries found

Ternary compounds in Mn-Ni-Ge system

6 entries found

Ternary compounds in Co-Ni-Ge system

2 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

12.24 μB/cell

Averaged magnetic moment

1.02 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

-0.24 MJ/m3 (= -0.23 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.46 MJ/m3 (= -0.45 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.22 MJ/m3 (= -0.21 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.60

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 1a 0.532576 0.000000 0.319791 2.95 . .
2 Mn 1a 0.032682 0.000000 0.177842 2.95 . .
3 Mn 1b 0.468460 0.500000 0.679959 2.93 . .
4 Mn 1b 0.966448 0.500000 0.821611 2.96 . .
5 Co 1a 0.647319 0.000000 0.942635 0.49 . .
6 Ni 1a 0.144822 0.000000 0.558263 0.10 . .
7 Ni 1b 0.352288 0.500000 0.059049 0.14 . .
8 Ni 1b 0.853334 0.500000 0.441243 0.13 . .
9 Ge 1a 0.258375 0.000000 0.873282 -0.08 . .
10 Ge 1a 0.753620 0.000000 0.628330 -0.08 . .
11 Ge 1b 0.744465 0.500000 0.123828 -0.08 . .
12 Ge 1b 0.245611 0.500000 0.374168 -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 1a 2 Mn 1a 3.14 .
1 Mn 1a 3 Mn 1b 3.18 .
1 Mn 1a 4 Mn 1b 4.76 .
1 Mn 1a 5 Co 1a 2.77 .
1 Mn 1a 6 Ni 1a 2.87 .
1 Mn 1a 7 Ni 1b 2.82 .
1 Mn 1a 8 Ni 1b 2.79 .
1 Mn 1a 9 Ge 1a 3.56 .
1 Mn 1a 10 Ge 1a 2.55 .
1 Mn 1a 11 Ge 1b 2.64 .
1 Mn 1a 12 Ge 1b 2.55 .
2 Mn 1a 3 Mn 1b 4.76 .
2 Mn 1a 4 Mn 1b 3.15 .
2 Mn 1a 5 Co 1a 2.83 .
2 Mn 1a 6 Ni 1a 2.78 .
2 Mn 1a 7 Ni 1b 2.78 .
2 Mn 1a 8 Ni 1b 2.84 .
2 Mn 1a 9 Ge 1a 2.55 .
2 Mn 1a 10 Ge 1a 3.61 .
2 Mn 1a 11 Ge 1b 2.55 .
2 Mn 1a 12 Ge 1b 2.63 .
3 Mn 1b 4 Mn 1b 3.13 .
3 Mn 1b 5 Co 1a 2.83 .
3 Mn 1b 6 Ni 1a 2.80 .
3 Mn 1b 7 Ni 1b 2.78 .
3 Mn 1b 8 Ni 1b 2.86 .
3 Mn 1b 9 Ge 1a 2.62 .
3 Mn 1b 10 Ge 1a 2.53 .
3 Mn 1b 11 Ge 1b 3.55 .
3 Mn 1b 12 Ge 1b 2.54 .
4 Mn 1b 5 Co 1a 2.79 .
4 Mn 1b 6 Ni 1a 2.84 .
4 Mn 1b 7 Ni 1b 2.84 .
4 Mn 1b 8 Ni 1b 2.78 .
4 Mn 1b 9 Ge 1a 2.56 .
4 Mn 1b 10 Ge 1a 2.62 .
4 Mn 1b 11 Ge 1b 2.52 .
4 Mn 1b 12 Ge 1b 3.59 .
5 Co 1a 6 Ni 1a 4.03 .
5 Co 1a 7 Ni 1b 2.68 .
5 Co 1a 8 Ni 1b 4.17 .
5 Co 1a 9 Ge 1a 2.37 .
5 Co 1a 10 Ge 1a 2.32 .
5 Co 1a 11 Ge 1b 2.32 .
5 Co 1a 12 Ge 1b 4.31 .
6 Ni 1a 7 Ni 1b 4.19 .
6 Ni 1a 8 Ni 1b 2.66 .
6 Ni 1a 9 Ge 1a 2.33 .
6 Ni 1a 10 Ge 1a 2.38 .
6 Ni 1a 11 Ge 1b 4.31 .
6 Ni 1a 12 Ge 1b 2.34 .
7 Ni 1b 8 Ni 1b 4.02 .
7 Ni 1b 9 Ge 1a 2.33 .
7 Ni 1b 10 Ge 1a 4.30 .
7 Ni 1b 11 Ge 1b 2.38 .
7 Ni 1b 12 Ge 1b 2.33 .
8 Ni 1b 9 Ge 1a 4.31 .
8 Ni 1b 10 Ge 1a 2.35 .
8 Ni 1b 11 Ge 1b 2.34 .
8 Ni 1b 12 Ge 1b 2.39 .
9 Ge 1a 10 Ge 1a 3.43 .
9 Ge 1a 11 Ge 1b 3.86 .
9 Ge 1a 12 Ge 1b 3.99 .
10 Ge 1a 11 Ge 1b 3.97 .
10 Ge 1a 12 Ge 1b 3.91 .
11 Ge 1b 12 Ge 1b 3.47 .
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) = (8, 14, 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-1222036
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