Material:

Mn2FeSe3

ID:

MMD-2585

Explore database:

Compounds with the same formula: Mn2FeSe3 (1 entry found)
Compounds with the same elements: Mn-Fe-Se (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

trigonal

Space group number

164

Hermann-Mauguin

P-3m1

Hall

-P 3 2"

Point group

-3m

Structure data:

Normalized formula

Mn2FeSe3

The number of formula units per unit cell

1

The total number of atoms per unit cell

6

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.5257

b (Å)

3.5257

c (Å)

8.5645

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

92.201

Density (g/cm3)

7.251

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-33.3 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: Mn2FeSe3

1 entry found

Compounds with the same elements: Mn-Fe-Se

1 entry found

Binary compounds in Mn-Fe system

6 entries found

Binary compounds in Mn-Se system

6 entries found

Binary compounds in Fe-Se system

15 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

10.27 μB/cell

Averaged magnetic moment

1.71 μB/atom

Magnetic polarization, Js = μ0Ms

1.30 T (= 1034.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.51 MJ/m3 (= 0.87 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.06

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 2d 0.333333 0.666667 0.666784 3.49 . .
2 Mn 2d 0.666667 0.333333 0.333216 3.49 . .
3 Fe 1a 0.000000 0.000000 0.000000 2.39 . .
4 Se 2d 0.333333 0.666667 0.160598 0.05 . .
5 Se 2d 0.666667 0.333333 0.839402 0.05 . .
6 Se 1b 0.000000 0.000000 0.500000 0.05 . .
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 2d 2 Mn 2d 3.51 .
1 Mn 2d 3 Fe 1a 3.51 .
1 Mn 2d 4 Se 2d 4.23 .
1 Mn 2d 5 Se 2d 2.52 .
1 Mn 2d 6 Se 1b 2.49 .
2 Mn 2d 3 Fe 1a 3.51 .
2 Mn 2d 4 Se 2d 2.52 .
2 Mn 2d 5 Se 2d 4.23 .
2 Mn 2d 6 Se 1b 2.49 .
3 Fe 1a 4 Se 2d 2.46 .
3 Fe 1a 5 Se 2d 2.46 .
3 Fe 1a 6 Se 1b 4.28 .
4 Se 2d 5 Se 2d 3.42 .
4 Se 2d 6 Se 1b 3.55 .
5 Se 2d 6 Se 1b 3.55 .
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) = (20, 20, 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-1221940
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