Material:

MnFeSi2

ID:

MMD-2555

Explore database:

Compounds with the same formula: MnFeSi2 (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

monoclinic

Space group number

4

Hermann-Mauguin

P2_1

Hall

P 2yb

Point group

2

Structure data:

Normalized formula

MnFeSi2

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

4.4821

b (Å)

4.4861

c (Å)

4.4873

α (deg.)

90.000

β (deg.)

90.227

γ (deg.)

90.000

Volume (Å3)

90.224

Density (g/cm3)

6.145

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-473.4 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: MnFeSi2

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

1.91 μB/cell

Averaged magnetic moment

0.24 μB/atom

Magnetic polarization, Js = μ0Ms

0.25 T (= 198.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.07 MJ/m3 (= 0.04 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.07 MJ/m3 (= -0.04 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.14 MJ/m3 (= -0.08 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

1.17

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 2a 0.134461 0.636679 0.611080 0.74 . .
2 Mn 2a 0.865539 0.136679 0.388920 0.74 . .
3 Fe 2a 0.360750 0.363566 0.114436 0.23 . .
4 Fe 2a 0.639250 0.863566 0.885564 0.23 . .
5 Si 2a 0.653330 0.656549 0.405979 -0.02 . .
6 Si 2a 0.346670 0.156549 0.594021 -0.02 . .
7 Si 2a 0.839369 0.343206 0.906975 -0.02 . .
8 Si 2a 0.160631 0.843206 0.093025 -0.02 . .
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 2a 2 Mn 2a 2.73 .
1 Mn 2a 3 Fe 2a 2.74 .
1 Mn 2a 4 Fe 2a 2.74 .
1 Mn 2a 5 Si 2a 2.34 .
1 Mn 2a 6 Si 2a 2.36 .
1 Mn 2a 7 Si 2a 2.29 .
1 Mn 2a 8 Si 2a 2.36 .
2 Mn 2a 3 Fe 2a 2.74 .
2 Mn 2a 4 Fe 2a 2.74 .
2 Mn 2a 5 Si 2a 2.36 .
2 Mn 2a 6 Si 2a 2.34 .
2 Mn 2a 7 Si 2a 2.36 .
2 Mn 2a 8 Si 2a 2.29 .
3 Fe 2a 4 Fe 2a 2.77 .
3 Fe 2a 5 Si 2a 2.27 .
3 Fe 2a 6 Si 2a 2.34 .
3 Fe 2a 7 Si 2a 2.34 .
3 Fe 2a 8 Si 2a 2.33 .
4 Fe 2a 5 Si 2a 2.34 .
4 Fe 2a 6 Si 2a 2.27 .
4 Fe 2a 7 Si 2a 2.33 .
4 Fe 2a 8 Si 2a 2.34 .
5 Si 2a 6 Si 2a 2.76 .
5 Si 2a 7 Si 2a 2.77 .
5 Si 2a 8 Si 2a 2.74 .
6 Si 2a 7 Si 2a 2.74 .
6 Si 2a 8 Si 2a 2.77 .
7 Si 2a 8 Si 2a 2.79 .
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) = (12, 12, 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-1221619
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