Material:

Mn4FeGe3

ID:

MMD-2591

Explore database:

Compounds with the same formula: Mn4FeGe3 (1 entry found)
Compounds with the same elements: Mn-Fe-Ge (4 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

trigonal

Space group number

162

Hermann-Mauguin

P-31m

Hall

-P 3 2

Point group

-3m

Structure data:

Normalized formula

Mn4FeGe3

The number of formula units per unit cell

2

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

7.1223

b (Å)

7.1223

c (Å)

4.9342

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

216.764

Density (g/cm3)

7.561

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-91.8 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Mn4FeGe3

1 entry found

Compounds with the same elements: Mn-Fe-Ge

4 entries found

Binary compounds in Mn-Fe system

6 entries found

Binary compounds in Mn-Ge system

14 entries found

Binary compounds in Fe-Ge system

21 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

25.95 μB/cell

Averaged magnetic moment

1.62 μB/atom

Magnetic polarization, Js = μ0Ms

1.40 T (= 1114.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.35 MJ/m3 (= -0.48 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.48

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 2c 0.333333 0.666667 0.000000 2.33 . .
2 Mn 2c 0.666667 0.333333 0.000000 2.33 . .
3 Mn 6k 0.753708 0.753708 0.246009 2.98 . .
4 Mn 6k 0.246292 0.000000 0.246009 2.98 . .
5 Mn 6k 0.000000 0.246292 0.246009 2.98 . .
6 Mn 6k 0.246292 0.246292 0.753991 2.98 . .
7 Mn 6k 0.753708 0.000000 0.753991 2.98 . .
8 Mn 6k -0.000000 0.753708 0.753991 2.98 . .
9 Fe 2d 0.666667 0.333333 0.500000 1.78 . .
10 Fe 2d 0.333333 0.666667 0.500000 1.78 . .
11 Ge 6k 0.392661 0.392661 0.255410 -0.11 . .
12 Ge 6k 0.607339 0.000000 0.255410 -0.11 . .
13 Ge 6k 0.000000 0.607339 0.255410 -0.11 . .
14 Ge 6k 0.607339 0.607339 0.744590 -0.11 . .
15 Ge 6k 0.392661 0.000000 0.744590 -0.11 . .
16 Ge 6k -0.000000 0.392661 0.744590 -0.11 . .
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 2c 2 Mn 2c 4.11 .
1 Mn 2c 3 Mn 6k 2.99 .
1 Mn 2c 4 Mn 6k 2.99 .
1 Mn 2c 5 Mn 6k 2.99 .
1 Mn 2c 6 Mn 6k 2.99 .
1 Mn 2c 7 Mn 6k 2.99 .
1 Mn 2c 8 Mn 6k 2.99 .
1 Mn 2c 9 Fe 2d 4.80 .
1 Mn 2c 10 Fe 2d 2.47 .
1 Mn 2c 11 Ge 6k 2.53 .
1 Mn 2c 12 Ge 6k 2.53 .
1 Mn 2c 13 Ge 6k 2.53 .
1 Mn 2c 14 Ge 6k 2.53 .
1 Mn 2c 15 Ge 6k 2.53 .
1 Mn 2c 16 Ge 6k 2.53 .
2 Mn 2c 3 Mn 6k 2.99 .
2 Mn 2c 4 Mn 6k 2.99 .
2 Mn 2c 5 Mn 6k 2.99 .
2 Mn 2c 6 Mn 6k 2.99 .
2 Mn 2c 7 Mn 6k 2.99 .
2 Mn 2c 8 Mn 6k 2.99 .
2 Mn 2c 9 Fe 2d 2.47 .
2 Mn 2c 10 Fe 2d 4.80 .
2 Mn 2c 11 Ge 6k 2.53 .
2 Mn 2c 12 Ge 6k 2.53 .
2 Mn 2c 13 Ge 6k 2.53 .
2 Mn 2c 14 Ge 6k 2.53 .
2 Mn 2c 15 Ge 6k 2.53 .
2 Mn 2c 16 Ge 6k 2.53 .
3 Mn 6k 4 Mn 6k 3.04 .
3 Mn 6k 5 Mn 6k 3.04 .
3 Mn 6k 6 Mn 6k 4.27 .
3 Mn 6k 7 Mn 6k 3.00 .
3 Mn 6k 8 Mn 6k 3.00 .
3 Mn 6k 9 Fe 2d 3.01 .
3 Mn 6k 10 Fe 2d 3.01 .
3 Mn 6k 11 Ge 6k 2.57 .
3 Mn 6k 12 Ge 6k 2.45 .
3 Mn 6k 13 Ge 6k 2.45 .
3 Mn 6k 14 Ge 6k 2.67 .
3 Mn 6k 15 Ge 6k 4.50 .
3 Mn 6k 16 Ge 6k 4.50 .
4 Mn 6k 5 Mn 6k 3.04 .
4 Mn 6k 6 Mn 6k 3.00 .
4 Mn 6k 7 Mn 6k 4.27 .
4 Mn 6k 8 Mn 6k 3.00 .
4 Mn 6k 9 Fe 2d 3.01 .
4 Mn 6k 10 Fe 2d 3.01 .
4 Mn 6k 11 Ge 6k 2.45 .
4 Mn 6k 12 Ge 6k 2.57 .
4 Mn 6k 13 Ge 6k 2.45 .
4 Mn 6k 14 Ge 6k 4.50 .
4 Mn 6k 15 Ge 6k 2.67 .
4 Mn 6k 16 Ge 6k 4.50 .
5 Mn 6k 6 Mn 6k 3.00 .
5 Mn 6k 7 Mn 6k 3.00 .
5 Mn 6k 8 Mn 6k 4.27 .
5 Mn 6k 9 Fe 2d 3.01 .
5 Mn 6k 10 Fe 2d 3.01 .
5 Mn 6k 11 Ge 6k 2.45 .
5 Mn 6k 12 Ge 6k 2.45 .
5 Mn 6k 13 Ge 6k 2.57 .
5 Mn 6k 14 Ge 6k 4.50 .
5 Mn 6k 15 Ge 6k 4.50 .
5 Mn 6k 16 Ge 6k 2.67 .
6 Mn 6k 7 Mn 6k 3.04 .
6 Mn 6k 8 Mn 6k 3.04 .
6 Mn 6k 9 Fe 2d 3.01 .
6 Mn 6k 10 Fe 2d 3.01 .
6 Mn 6k 11 Ge 6k 2.67 .
6 Mn 6k 12 Ge 6k 4.50 .
6 Mn 6k 13 Ge 6k 4.50 .
6 Mn 6k 14 Ge 6k 2.57 .
6 Mn 6k 15 Ge 6k 2.45 .
6 Mn 6k 16 Ge 6k 2.45 .
7 Mn 6k 8 Mn 6k 3.04 .
7 Mn 6k 9 Fe 2d 3.01 .
7 Mn 6k 10 Fe 2d 3.01 .
7 Mn 6k 11 Ge 6k 4.50 .
7 Mn 6k 12 Ge 6k 2.67 .
7 Mn 6k 13 Ge 6k 4.50 .
7 Mn 6k 14 Ge 6k 2.45 .
7 Mn 6k 15 Ge 6k 2.57 .
7 Mn 6k 16 Ge 6k 2.45 .
8 Mn 6k 9 Fe 2d 3.01 .
8 Mn 6k 10 Fe 2d 3.01 .
8 Mn 6k 11 Ge 6k 4.50 .
8 Mn 6k 12 Ge 6k 4.50 .
8 Mn 6k 13 Ge 6k 2.67 .
8 Mn 6k 14 Ge 6k 2.45 .
8 Mn 6k 15 Ge 6k 2.45 .
8 Mn 6k 16 Ge 6k 2.57 .
9 Fe 2d 10 Fe 2d 4.11 .
9 Fe 2d 11 Ge 6k 2.50 .
9 Fe 2d 12 Ge 6k 2.50 .
9 Fe 2d 13 Ge 6k 2.50 .
9 Fe 2d 14 Ge 6k 2.50 .
9 Fe 2d 15 Ge 6k 2.50 .
9 Fe 2d 16 Ge 6k 2.50 .
10 Fe 2d 11 Ge 6k 2.50 .
10 Fe 2d 12 Ge 6k 2.50 .
10 Fe 2d 13 Ge 6k 2.50 .
10 Fe 2d 14 Ge 6k 2.50 .
10 Fe 2d 15 Ge 6k 2.50 .
10 Fe 2d 16 Ge 6k 2.50 .
11 Ge 6k 12 Ge 6k 3.80 .
11 Ge 6k 13 Ge 6k 3.80 .
11 Ge 6k 14 Ge 6k 2.86 .
11 Ge 6k 15 Ge 6k 3.69 .
11 Ge 6k 16 Ge 6k 3.69 .
12 Ge 6k 13 Ge 6k 3.80 .
12 Ge 6k 14 Ge 6k 3.69 .
12 Ge 6k 15 Ge 6k 2.86 .
12 Ge 6k 16 Ge 6k 3.69 .
13 Ge 6k 14 Ge 6k 3.69 .
13 Ge 6k 15 Ge 6k 3.69 .
13 Ge 6k 16 Ge 6k 2.86 .
14 Ge 6k 15 Ge 6k 3.80 .
14 Ge 6k 16 Ge 6k 3.80 .
15 Ge 6k 16 Ge 6k 3.80 .
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, 10, 12) 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-1222161
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