Material:

Fe(Mo3Se4)2

ID:

MMD-2252

Explore database:

Compounds with the same formula: Fe(Mo3Se4)2 (3 entries found)
Compounds with the same elements: Fe-Mo-Se (3 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

triclinic

Space group number

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

Structure data:

Normalized formula

Fe(Mo3Se4)2

The number of formula units per unit cell

1

The total number of atoms per unit cell

15

The number of inequivalent sites per unit cell

15

Structure search

MP

Lattice parameters:

a (Å)

6.8431

b (Å)

6.8655

c (Å)

6.8702

α (deg.)

93.492

β (deg.)

90.488

γ (deg.)

93.874

Volume (Å3)

321.405

Density (g/cm3)

6.526

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-474.5 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: Fe(Mo3Se4)2

3 entries found

Compounds with the same elements: Fe-Mo-Se

3 entries found

Binary compounds in Fe-Mo system

7 entries found

Binary compounds in Fe-Se system

15 entries found

Binary compounds in Mo-Se system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.86 μB/cell

Averaged magnetic moment

0.26 μB/atom

Magnetic polarization, Js = μ0Ms

0.14 T (= 111.4 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 1a 0.493962 0.873720 0.954369 2.94 . .
2 Mo 1a 0.444864 0.768825 0.584008 0.11 . .
3 Mo 1a 0.550455 0.241279 0.417979 0.01 . .
4 Mo 1a 0.760481 0.585679 0.447393 0.06 . .
5 Mo 1a 0.235105 0.419304 0.545960 0.09 . .
6 Mo 1a 0.577899 0.465193 0.771587 0.03 . .
7 Mo 1a 0.420812 0.545975 0.233898 0.05 . .
8 Se 1a 0.866098 0.278991 0.624732 -0.00 . .
9 Se 1a 0.131553 0.730057 0.376661 0.00 . .
10 Se 1a 0.242880 0.613481 0.885513 0.05 . .
11 Se 1a 0.736791 0.375459 0.122256 0.00 . .
12 Se 1a 0.786929 0.794987 0.778987 0.06 . .
13 Se 1a 0.228872 0.212824 0.220628 0.01 . .
14 Se 1a 0.640854 0.881844 0.279647 0.03 . .
15 Se 1a 0.370143 0.130482 0.735683 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 Fe 1a 2 Mo 1a 2.61 .
1 Fe 1a 3 Mo 1a 3.94 .
1 Fe 1a 4 Mo 1a 4.37 .
1 Fe 1a 5 Mo 1a 4.34 .
1 Fe 1a 6 Mo 1a 3.09 .
1 Fe 1a 7 Mo 1a 3.06 .
1 Fe 1a 8 Se 1a 4.39 .
1 Fe 1a 9 Se 1a 3.96 .
1 Fe 1a 10 Se 1a 2.42 .
1 Fe 1a 11 Se 1a 3.83 .
1 Fe 1a 12 Se 1a 2.42 .
1 Fe 1a 13 Se 1a 3.49 .
1 Fe 1a 14 Se 1a 2.44 .
1 Fe 1a 15 Se 1a 2.57 .
2 Mo 1a 3 Mo 1a 3.53 .
2 Mo 1a 4 Mo 1a 2.72 .
2 Mo 1a 5 Mo 1a 2.71 .
2 Mo 1a 6 Mo 1a 2.72 .
2 Mo 1a 7 Mo 1a 2.77 .
2 Mo 1a 8 Se 1a 4.38 .
2 Mo 1a 9 Se 1a 2.55 .
2 Mo 1a 10 Se 1a 2.73 .
2 Mo 1a 11 Se 1a 4.60 .
2 Mo 1a 12 Se 1a 2.68 .
2 Mo 1a 13 Se 1a 4.38 .
2 Mo 1a 14 Se 1a 2.62 .
2 Mo 1a 15 Se 1a 2.72 .
3 Mo 1a 4 Mo 1a 2.68 .
3 Mo 1a 5 Mo 1a 2.68 .
3 Mo 1a 6 Mo 1a 2.79 .
3 Mo 1a 7 Mo 1a 2.70 .
3 Mo 1a 8 Se 1a 2.56 .
3 Mo 1a 9 Se 1a 4.37 .
3 Mo 1a 10 Se 1a 4.60 .
3 Mo 1a 11 Se 1a 2.59 .
3 Mo 1a 12 Se 1a 4.44 .
3 Mo 1a 13 Se 1a 2.56 .
3 Mo 1a 14 Se 1a 2.70 .
3 Mo 1a 15 Se 1a 2.64 .
4 Mo 1a 5 Mo 1a 3.59 .
4 Mo 1a 6 Mo 1a 2.71 .
4 Mo 1a 7 Mo 1a 2.73 .
4 Mo 1a 8 Se 1a 2.64 .
4 Mo 1a 9 Se 1a 2.72 .
4 Mo 1a 10 Se 1a 4.44 .
4 Mo 1a 11 Se 1a 2.58 .
4 Mo 1a 12 Se 1a 2.62 .
4 Mo 1a 13 Se 1a 4.47 .
4 Mo 1a 14 Se 1a 2.57 .
4 Mo 1a 15 Se 1a 4.53 .
5 Mo 1a 6 Mo 1a 2.79 .
5 Mo 1a 7 Mo 1a 2.66 .
5 Mo 1a 8 Se 1a 2.71 .
5 Mo 1a 9 Se 1a 2.63 .
5 Mo 1a 10 Se 1a 2.61 .
5 Mo 1a 11 Se 1a 4.45 .
5 Mo 1a 12 Se 1a 4.39 .
5 Mo 1a 13 Se 1a 2.57 .
5 Mo 1a 14 Se 1a 4.55 .
5 Mo 1a 15 Se 1a 2.65 .
6 Mo 1a 7 Mo 1a 3.39 .
6 Mo 1a 8 Se 1a 2.60 .
6 Mo 1a 9 Se 1a 4.61 .
6 Mo 1a 10 Se 1a 2.67 .
6 Mo 1a 11 Se 1a 2.76 .
6 Mo 1a 12 Se 1a 2.59 .
6 Mo 1a 13 Se 1a 4.29 .
6 Mo 1a 14 Se 1a 4.38 .
6 Mo 1a 15 Se 1a 2.62 .
7 Mo 1a 8 Se 1a 4.59 .
7 Mo 1a 9 Se 1a 2.59 .
7 Mo 1a 10 Se 1a 2.75 .
7 Mo 1a 11 Se 1a 2.63 .
7 Mo 1a 12 Se 1a 4.38 .
7 Mo 1a 13 Se 1a 2.56 .
7 Mo 1a 14 Se 1a 2.67 .
7 Mo 1a 15 Se 1a 4.32 .
8 Se 1a 9 Se 1a 3.97 .
8 Se 1a 10 Se 1a 3.71 .
8 Se 1a 11 Se 1a 3.57 .
8 Se 1a 12 Se 1a 3.56 .
8 Se 1a 13 Se 1a 3.77 .
8 Se 1a 14 Se 1a 3.74 .
8 Se 1a 15 Se 1a 3.58 .
9 Se 1a 10 Se 1a 3.52 .
9 Se 1a 11 Se 1a 3.85 .
9 Se 1a 12 Se 1a 3.67 .
9 Se 1a 13 Se 1a 3.57 .
9 Se 1a 14 Se 1a 3.65 .
9 Se 1a 15 Se 1a 3.85 .
10 Se 1a 11 Se 1a 4.12 .
10 Se 1a 12 Se 1a 3.52 .
10 Se 1a 13 Se 1a 3.69 .
10 Se 1a 14 Se 1a 4.09 .
10 Se 1a 15 Se 1a 3.58 .
11 Se 1a 12 Se 1a 3.83 .
11 Se 1a 13 Se 1a 3.66 .
11 Se 1a 14 Se 1a 3.64 .
11 Se 1a 15 Se 1a 3.87 .
12 Se 1a 13 Se 1a 4.92 .
12 Se 1a 14 Se 1a 3.62 .
12 Se 1a 15 Se 1a 3.81 .
13 Se 1a 14 Se 1a 3.77 .
13 Se 1a 15 Se 1a 3.50 .
14 Se 1a 15 Se 1a 4.00 .
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-1225290
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