Material:

Fe3Se4

ID:

MMD-1211

Explore database:

Compounds with the same formula: Fe3Se4 (3 entries found)
Compounds with the same elements: Fe-Se (15 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

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Fe3Se4

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

12.2254

b (Å)

3.4538

c (Å)

6.0771

α (deg.)

90.000

β (deg.)

116.604

γ (deg.)

90.000

Volume (Å3)

229.433

Density (g/cm3)

6.997

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-230.6 meV/atom

Formation energy above hull

75.1 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe3Se4

3 entries found

Compounds with the same elements: Fe-Se

15 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

8.82 μB/cell

Averaged magnetic moment

0.63 μB/atom

Magnetic polarization, Js = μ0Ms

0.45 T (= 358.1 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 Fe 2d 0.000000 0.500000 0.500000 0.57 . .
2 Fe 2d 0.238830 0.000000 0.190642 1.89 . .
3 Fe 4i 0.261170 0.500000 0.809358 1.89 . .
4 Fe 4i 0.500000 0.000000 0.500000 0.57 . .
5 Fe 4i 0.738830 0.500000 0.190642 1.89 . .
6 Fe 4i 0.761170 0.000000 0.809358 1.89 . .
7 Se 4i 0.364719 0.500000 0.521908 0.01 . .
8 Se 4i 0.135281 0.000000 0.478092 0.01 . .
9 Se 4i 0.394209 0.000000 0.059792 -0.03 . .
10 Se 4i 0.105791 0.500000 0.940208 -0.03 . .
11 Se 4i 0.864719 0.000000 0.521908 0.01 . .
12 Se 4i 0.635281 0.500000 0.478092 0.01 . .
13 Se 4i 0.894209 0.500000 0.059792 -0.03 . .
14 Se 4i 0.605791 0.000000 0.940208 -0.03 . .
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 Fe 2d 2 Fe 2d 4.26 .
1 Fe 2d 3 Fe 4i 2.89 .
1 Fe 2d 4 Fe 4i 6.35 .
1 Fe 2d 5 Fe 4i 2.89 .
1 Fe 2d 6 Fe 4i 4.26 .
1 Fe 2d 7 Se 4i 4.40 .
1 Fe 2d 8 Se 4i 2.44 .
1 Fe 2d 9 Se 4i 4.81 .
1 Fe 2d 10 Se 4i 2.39 .
1 Fe 2d 11 Se 4i 2.44 .
1 Fe 2d 12 Se 4i 4.40 .
1 Fe 2d 13 Se 4i 2.39 .
1 Fe 2d 14 Se 4i 4.81 .
2 Fe 2d 3 Fe 4i 3.00 .
2 Fe 2d 4 Fe 4i 2.89 .
2 Fe 2d 5 Fe 4i 6.35 .
2 Fe 2d 6 Fe 4i 5.23 .
2 Fe 2d 7 Se 4i 2.57 .
2 Fe 2d 8 Se 4i 2.58 .
2 Fe 2d 9 Se 4i 2.37 .
2 Fe 2d 10 Se 4i 2.39 .
2 Fe 2d 11 Se 4i 4.56 .
2 Fe 2d 12 Se 4i 4.68 .
2 Fe 2d 13 Se 4i 4.29 .
2 Fe 2d 14 Se 4i 4.75 .
3 Fe 4i 4 Fe 4i 4.26 .
3 Fe 4i 5 Fe 4i 5.23 .
3 Fe 4i 6 Fe 4i 6.35 .
3 Fe 4i 7 Se 4i 2.58 .
3 Fe 4i 8 Se 4i 2.57 .
3 Fe 4i 9 Se 4i 2.39 .
3 Fe 4i 10 Se 4i 2.37 .
3 Fe 4i 11 Se 4i 4.68 .
3 Fe 4i 12 Se 4i 4.56 .
3 Fe 4i 13 Se 4i 4.75 .
3 Fe 4i 14 Se 4i 4.29 .
4 Fe 4i 5 Fe 4i 4.26 .
4 Fe 4i 6 Fe 4i 2.89 .
4 Fe 4i 7 Se 4i 2.44 .
4 Fe 4i 8 Se 4i 4.40 .
4 Fe 4i 9 Se 4i 2.39 .
4 Fe 4i 10 Se 4i 4.81 .
4 Fe 4i 11 Se 4i 4.40 .
4 Fe 4i 12 Se 4i 2.44 .
4 Fe 4i 13 Se 4i 4.81 .
4 Fe 4i 14 Se 4i 2.39 .
5 Fe 4i 6 Fe 4i 3.00 .
5 Fe 4i 7 Se 4i 4.56 .
5 Fe 4i 8 Se 4i 4.68 .
5 Fe 4i 9 Se 4i 4.29 .
5 Fe 4i 10 Se 4i 4.75 .
5 Fe 4i 11 Se 4i 2.57 .
5 Fe 4i 12 Se 4i 2.58 .
5 Fe 4i 13 Se 4i 2.37 .
5 Fe 4i 14 Se 4i 2.39 .
6 Fe 4i 7 Se 4i 4.68 .
6 Fe 4i 8 Se 4i 4.56 .
6 Fe 4i 9 Se 4i 4.75 .
6 Fe 4i 10 Se 4i 4.29 .
6 Fe 4i 11 Se 4i 2.58 .
6 Fe 4i 12 Se 4i 2.57 .
6 Fe 4i 13 Se 4i 2.39 .
6 Fe 4i 14 Se 4i 2.37 .
7 Se 4i 8 Se 4i 3.20 .
7 Se 4i 9 Se 4i 3.45 .
7 Se 4i 10 Se 4i 3.53 .
7 Se 4i 11 Se 4i 6.35 .
7 Se 4i 12 Se 4i 3.44 .
7 Se 4i 13 Se 4i 5.15 .
7 Se 4i 14 Se 4i 3.38 .
8 Se 4i 9 Se 4i 3.53 .
8 Se 4i 10 Se 4i 3.45 .
8 Se 4i 11 Se 4i 3.44 .
8 Se 4i 12 Se 4i 6.35 .
8 Se 4i 13 Se 4i 3.38 .
8 Se 4i 14 Se 4i 5.15 .
9 Se 4i 10 Se 4i 3.69 .
9 Se 4i 11 Se 4i 5.15 .
9 Se 4i 12 Se 4i 3.38 .
9 Se 4i 13 Se 4i 6.35 .
9 Se 4i 14 Se 4i 2.98 .
10 Se 4i 11 Se 4i 3.38 .
10 Se 4i 12 Se 4i 5.15 .
10 Se 4i 13 Se 4i 2.98 .
10 Se 4i 14 Se 4i 6.35 .
11 Se 4i 12 Se 4i 3.20 .
11 Se 4i 13 Se 4i 3.45 .
11 Se 4i 14 Se 4i 3.53 .
12 Se 4i 13 Se 4i 3.53 .
12 Se 4i 14 Se 4i 3.45 .
13 Se 4i 14 Se 4i 3.69 .
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-2780
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