Material:

MnFe3Si8

ID:

MMD-2559

Explore database:

Compounds with the same formula: MnFe3Si8 (1 entry found)
Compounds with the same elements: Mn-Fe-Si (8 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

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

MnFe3Si8

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

7

Structure search

MP

Lattice parameters:

a (Å)

2.7134

b (Å)

2.7134

c (Å)

20.5905

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

151.598

Density (g/cm3)

4.898

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-364.6 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: MnFe3Si8

1 entry found

Compounds with the same elements: Mn-Fe-Si

8 entries found

Binary compounds in Mn-Fe system

6 entries found

Binary compounds in Mn-Si system

11 entries found

Binary compounds in Fe-Si system

47 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.37 μB/cell

Averaged magnetic moment

0.03 μB/atom

Magnetic polarization, Js = μ0Ms

0.03 T (= 23.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 1a 0.000000 0.000000 0.000000 0.32 . .
2 Fe 2g 0.000000 0.000000 0.250598 0.02 . .
3 Fe 2g 0.000000 0.000000 0.500000 -0.00 . .
4 Fe 1b 0.000000 0.000000 0.749402 0.02 . .
5 Si 2h 0.500000 0.500000 0.181714 -0.00 . .
6 Si 2h 0.500000 0.500000 0.431789 -0.00 . .
7 Si 2h 0.500000 0.500000 0.681827 -0.00 . .
8 Si 2h 0.500000 0.500000 0.932254 -0.00 . .
9 Si 2h 0.500000 0.500000 0.067746 -0.00 . .
10 Si 2h 0.500000 0.500000 0.318173 -0.00 . .
11 Si 2h 0.500000 0.500000 0.568211 -0.00 . .
12 Si 2h 0.500000 0.500000 0.818286 -0.00 . .
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 Fe 2g 5.16 .
1 Mn 1a 3 Fe 2g 10.30 .
1 Mn 1a 4 Fe 1b 5.16 .
1 Mn 1a 5 Si 2h 4.20 .
1 Mn 1a 6 Si 2h 9.10 .
1 Mn 1a 7 Si 2h 6.83 .
1 Mn 1a 8 Si 2h 2.37 .
1 Mn 1a 9 Si 2h 2.37 .
1 Mn 1a 10 Si 2h 6.83 .
1 Mn 1a 11 Si 2h 9.10 .
1 Mn 1a 12 Si 2h 4.20 .
2 Fe 2g 3 Fe 2g 5.14 .
2 Fe 2g 4 Fe 1b 10.27 .
2 Fe 2g 5 Si 2h 2.39 .
2 Fe 2g 6 Si 2h 4.20 .
2 Fe 2g 7 Si 2h 9.08 .
2 Fe 2g 8 Si 2h 6.83 .
2 Fe 2g 9 Si 2h 4.23 .
2 Fe 2g 10 Si 2h 2.37 .
2 Fe 2g 11 Si 2h 6.82 .
2 Fe 2g 12 Si 2h 9.11 .
3 Fe 2g 4 Fe 1b 5.14 .
3 Fe 2g 5 Si 2h 6.83 .
3 Fe 2g 6 Si 2h 2.38 .
3 Fe 2g 7 Si 2h 4.21 .
3 Fe 2g 8 Si 2h 9.10 .
3 Fe 2g 9 Si 2h 9.10 .
3 Fe 2g 10 Si 2h 4.21 .
3 Fe 2g 11 Si 2h 2.38 .
3 Fe 2g 12 Si 2h 6.83 .
4 Fe 1b 5 Si 2h 9.11 .
4 Fe 1b 6 Si 2h 6.82 .
4 Fe 1b 7 Si 2h 2.37 .
4 Fe 1b 8 Si 2h 4.23 .
4 Fe 1b 9 Si 2h 6.83 .
4 Fe 1b 10 Si 2h 9.08 .
4 Fe 1b 11 Si 2h 4.20 .
4 Fe 1b 12 Si 2h 2.39 .
5 Si 2h 6 Si 2h 5.15 .
5 Si 2h 7 Si 2h 10.29 .
5 Si 2h 8 Si 2h 5.14 .
5 Si 2h 9 Si 2h 2.35 .
5 Si 2h 10 Si 2h 2.81 .
5 Si 2h 11 Si 2h 7.96 .
5 Si 2h 12 Si 2h 7.48 .
6 Si 2h 7 Si 2h 5.15 .
6 Si 2h 8 Si 2h 10.29 .
6 Si 2h 9 Si 2h 7.50 .
6 Si 2h 10 Si 2h 2.34 .
6 Si 2h 11 Si 2h 2.81 .
6 Si 2h 12 Si 2h 7.96 .
7 Si 2h 8 Si 2h 5.16 .
7 Si 2h 9 Si 2h 7.95 .
7 Si 2h 10 Si 2h 7.49 .
7 Si 2h 11 Si 2h 2.34 .
7 Si 2h 12 Si 2h 2.81 .
8 Si 2h 9 Si 2h 2.79 .
8 Si 2h 10 Si 2h 7.95 .
8 Si 2h 11 Si 2h 7.50 .
8 Si 2h 12 Si 2h 2.35 .
9 Si 2h 10 Si 2h 5.16 .
9 Si 2h 11 Si 2h 10.29 .
9 Si 2h 12 Si 2h 5.14 .
10 Si 2h 11 Si 2h 5.15 .
10 Si 2h 12 Si 2h 10.29 .
11 Si 2h 12 Si 2h 5.15 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) 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-1221641
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