Material:

Mn4Co4Si3Ge

ID:

MMD-3538

Explore database:

Compounds with the same formula: Mn4Co4Si3Ge (1 entry found)
Compounds with the same elements: Mn-Co-Si-Ge (2 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

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

Mn4Co4Si3Ge

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)

5.7651

b (Å)

3.6831

c (Å)

6.9204

α (deg.)

90.000

β (deg.)

90.315

γ (deg.)

90.000

Volume (Å3)

146.944

Density (g/cm3)

6.920

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-374.8 meV/atom

Formation energy above hull

Phase diagram:


Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: Mn4Co4Si3Ge

1 entry found

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

2 entries found

Ternary compounds in Mn-Co-Si system

7 entries found

Ternary compounds in Mn-Co-Ge system

7 entries found

Ternary compounds in Mn-Si-Ge system

2 entries found

Ternary compounds in Co-Si-Ge system

2 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

14.25 μB/cell

Averaged magnetic moment

1.19 μB/atom

Magnetic polarization, Js = μ0Ms

1.13 T (= 899.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.17 MJ/m3 (= 0.15 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.21 MJ/m3 (= -0.19 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.38 MJ/m3 (= -0.34 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.41

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 1a 0.535483 0.000000 0.312817 2.96 . .
2 Mn 1a 0.021956 0.000000 0.180308 2.97 . .
3 Mn 1b 0.478350 0.500000 0.690764 2.94 . .
4 Mn 1b 0.973888 0.500000 0.816154 2.92 . .
5 Co 1a 0.658076 0.000000 0.938777 0.73 . .
6 Co 1a 0.152817 0.000000 0.567549 0.65 . .
7 Co 1b 0.343014 0.500000 0.054056 0.70 . .
8 Co 1b 0.833512 0.500000 0.439927 0.78 . .
9 Si 1a 0.267198 0.000000 0.877863 -0.08 . .
10 Si 1a 0.766435 0.000000 0.624188 -0.08 . .
11 Si 1b 0.732619 0.500000 0.119739 -0.08 . .
12 Ge 1b 0.236650 0.500000 0.377858 -0.07 . .
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 2.96 .
1 Mn 1a 3 Mn 1b 3.22 .
1 Mn 1a 4 Mn 1b 4.66 .
1 Mn 1a 5 Co 1a 2.69 .
1 Mn 1a 6 Co 1a 2.83 .
1 Mn 1a 7 Co 1b 2.79 .
1 Mn 1a 8 Co 1b 2.66 .
1 Mn 1a 9 Si 1a 3.38 .
1 Mn 1a 10 Si 1a 2.53 .
1 Mn 1a 11 Si 1b 2.55 .
1 Mn 1a 12 Ge 1b 2.56 .
2 Mn 1a 3 Mn 1b 4.68 .
2 Mn 1a 4 Mn 1b 3.13 .
2 Mn 1a 5 Co 1a 2.68 .
2 Mn 1a 6 Co 1a 2.78 .
2 Mn 1a 7 Co 1b 2.76 .
2 Mn 1a 8 Co 1b 2.80 .
2 Mn 1a 9 Si 1a 2.53 .
2 Mn 1a 10 Si 1a 3.41 .
2 Mn 1a 11 Si 1b 2.52 .
2 Mn 1a 12 Ge 1b 2.60 .
3 Mn 1b 4 Mn 1b 2.98 .
3 Mn 1b 5 Co 1a 2.72 .
3 Mn 1b 6 Co 1a 2.76 .
3 Mn 1b 7 Co 1b 2.64 .
3 Mn 1b 8 Co 1b 2.69 .
3 Mn 1b 9 Si 1a 2.56 .
3 Mn 1b 10 Si 1a 2.52 .
3 Mn 1b 11 Si 1b 3.30 .
3 Mn 1b 12 Ge 1b 2.57 .
4 Mn 1b 5 Co 1a 2.73 .
4 Mn 1b 6 Co 1a 2.73 .
4 Mn 1b 7 Co 1b 2.68 .
4 Mn 1b 8 Co 1b 2.72 .
4 Mn 1b 9 Si 1a 2.53 .
4 Mn 1b 10 Si 1a 2.56 .
4 Mn 1b 11 Si 1b 2.53 .
4 Mn 1b 12 Ge 1b 3.40 .
5 Co 1a 6 Co 1a 3.85 .
5 Co 1a 7 Co 1b 2.71 .
5 Co 1a 8 Co 1b 4.05 .
5 Co 1a 9 Si 1a 2.29 .
5 Co 1a 10 Si 1a 2.27 .
5 Co 1a 11 Si 1b 2.27 .
5 Co 1a 12 Ge 1b 4.31 .
6 Co 1a 7 Co 1b 3.99 .
6 Co 1a 8 Co 1b 2.75 .
6 Co 1a 9 Si 1a 2.24 .
6 Co 1a 10 Si 1a 2.26 .
6 Co 1a 11 Si 1b 4.33 .
6 Co 1a 12 Ge 1b 2.31 .
7 Co 1b 8 Co 1b 3.88 .
7 Co 1b 9 Si 1a 2.25 .
7 Co 1b 10 Si 1a 4.28 .
7 Co 1b 11 Si 1b 2.29 .
7 Co 1b 12 Ge 1b 2.33 .
8 Co 1b 9 Si 1a 4.33 .
8 Co 1b 10 Si 1a 2.27 .
8 Co 1b 11 Si 1b 2.29 .
8 Co 1b 12 Ge 1b 2.37 .
9 Si 1a 10 Si 1a 3.37 .
9 Si 1a 11 Si 1b 3.65 .
9 Si 1a 12 Ge 1b 3.92 .
10 Si 1a 11 Si 1b 3.90 .
10 Si 1a 12 Ge 1b 3.70 .
11 Si 1b 12 Ge 1b 3.38 .
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) = (10, 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-1222104
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