Material:

Nb3FeSe6

ID:

MMD-2115

Explore database:

Compounds with the same formula: Nb3FeSe6 (1 entry found)
Compounds with the same elements: Nb-Fe-Se (4 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

hexagonal

Space group number

182

Hermann-Mauguin

P6_322

Hall

P 6c 2c

Point group

622

Structure data:

Normalized formula

Nb3FeSe6

The number of formula units per unit cell

2

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

6.0562

b (Å)

6.0562

c (Å)

12.6402

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

401.498

Density (g/cm3)

6.686

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-775.6 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: Nb3FeSe6

1 entry found

Compounds with the same elements: Nb-Fe-Se

4 entries found

Binary compounds in Nb-Fe system

11 entries found

Binary compounds in Nb-Se system

No entries found

Binary compounds in Fe-Se system

15 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

6.82 μB/cell

Averaged magnetic moment

0.34 μB/atom

Magnetic polarization, Js = μ0Ms

0.20 T (= 159.2 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 Nb 2a 0.000000 0.000000 0.500000 0.07 . .
2 Nb 2a 0.000000 0.000000 0.000000 0.07 . .
3 Nb 4f 0.333333 0.666667 0.001081 0.04 . .
4 Nb 4f 0.666667 0.333333 0.998919 0.04 . .
5 Nb 4f 0.666667 0.333333 0.501081 0.04 . .
6 Nb 4f 0.333333 0.666667 0.498919 0.04 . .
7 Fe 2c 0.333333 0.666667 0.250000 2.84 . .
8 Fe 2c 0.666667 0.333333 0.750000 2.84 . .
9 Se 12i 0.332951 0.329116 0.366795 0.04 . .
10 Se 12i 0.670884 0.003835 0.366795 0.04 . .
11 Se 12i 0.996165 0.667049 0.366795 0.04 . .
12 Se 12i 0.329116 0.332951 0.633205 0.04 . .
13 Se 12i 0.003835 0.670884 0.633205 0.04 . .
14 Se 12i 0.667049 0.996165 0.633205 0.04 . .
15 Se 12i 0.667049 0.670884 0.866795 0.04 . .
16 Se 12i 0.329116 0.996165 0.866795 0.04 . .
17 Se 12i 0.003835 0.332951 0.866795 0.04 . .
18 Se 12i 0.670884 0.667049 0.133205 0.04 . .
19 Se 12i 0.996165 0.329116 0.133205 0.04 . .
20 Se 12i 0.332951 0.003835 0.133205 0.04 . .
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 Nb 2a 2 Nb 2a 6.32 .
1 Nb 2a 3 Nb 4f 7.21 .
1 Nb 2a 4 Nb 4f 7.21 .
1 Nb 2a 5 Nb 4f 3.50 .
1 Nb 2a 6 Nb 4f 3.50 .
1 Nb 2a 7 Fe 2c 4.71 .
1 Nb 2a 8 Fe 2c 4.71 .
1 Nb 2a 9 Se 12i 2.62 .
1 Nb 2a 10 Se 12i 2.62 .
1 Nb 2a 11 Se 12i 2.62 .
1 Nb 2a 12 Se 12i 2.62 .
1 Nb 2a 13 Se 12i 2.62 .
1 Nb 2a 14 Se 12i 2.62 .
1 Nb 2a 15 Se 12i 5.05 .
1 Nb 2a 16 Se 12i 5.05 .
1 Nb 2a 17 Se 12i 5.05 .
1 Nb 2a 18 Se 12i 5.05 .
1 Nb 2a 19 Se 12i 5.05 .
1 Nb 2a 20 Se 12i 5.05 .
2 Nb 2a 3 Nb 4f 3.50 .
2 Nb 2a 4 Nb 4f 3.50 .
2 Nb 2a 5 Nb 4f 7.21 .
2 Nb 2a 6 Nb 4f 7.21 .
2 Nb 2a 7 Fe 2c 4.71 .
2 Nb 2a 8 Fe 2c 4.71 .
2 Nb 2a 9 Se 12i 5.05 .
2 Nb 2a 10 Se 12i 5.05 .
2 Nb 2a 11 Se 12i 5.05 .
2 Nb 2a 12 Se 12i 5.05 .
2 Nb 2a 13 Se 12i 5.05 .
2 Nb 2a 14 Se 12i 5.05 .
2 Nb 2a 15 Se 12i 2.62 .
2 Nb 2a 16 Se 12i 2.62 .
2 Nb 2a 17 Se 12i 2.62 .
2 Nb 2a 18 Se 12i 2.62 .
2 Nb 2a 19 Se 12i 2.62 .
2 Nb 2a 20 Se 12i 2.62 .
3 Nb 4f 4 Nb 4f 3.50 .
3 Nb 4f 5 Nb 4f 7.22 .
3 Nb 4f 6 Nb 4f 6.29 .
3 Nb 4f 7 Fe 2c 3.15 .
3 Nb 4f 8 Fe 2c 4.72 .
3 Nb 4f 9 Se 12i 5.05 .
3 Nb 4f 10 Se 12i 5.05 .
3 Nb 4f 11 Se 12i 5.05 .
3 Nb 4f 12 Se 12i 5.07 .
3 Nb 4f 13 Se 12i 5.07 .
3 Nb 4f 14 Se 12i 5.07 .
3 Nb 4f 15 Se 12i 2.63 .
3 Nb 4f 16 Se 12i 2.63 .
3 Nb 4f 17 Se 12i 2.63 .
3 Nb 4f 18 Se 12i 2.64 .
3 Nb 4f 19 Se 12i 2.64 .
3 Nb 4f 20 Se 12i 2.64 .
4 Nb 4f 5 Nb 4f 6.29 .
4 Nb 4f 6 Nb 4f 7.22 .
4 Nb 4f 7 Fe 2c 4.72 .
4 Nb 4f 8 Fe 2c 3.15 .
4 Nb 4f 9 Se 12i 5.07 .
4 Nb 4f 10 Se 12i 5.07 .
4 Nb 4f 11 Se 12i 5.07 .
4 Nb 4f 12 Se 12i 5.05 .
4 Nb 4f 13 Se 12i 5.05 .
4 Nb 4f 14 Se 12i 5.05 .
4 Nb 4f 15 Se 12i 2.64 .
4 Nb 4f 16 Se 12i 2.64 .
4 Nb 4f 17 Se 12i 2.64 .
4 Nb 4f 18 Se 12i 2.63 .
4 Nb 4f 19 Se 12i 2.63 .
4 Nb 4f 20 Se 12i 2.63 .
5 Nb 4f 6 Nb 4f 3.50 .
5 Nb 4f 7 Fe 2c 4.72 .
5 Nb 4f 8 Fe 2c 3.15 .
5 Nb 4f 9 Se 12i 2.63 .
5 Nb 4f 10 Se 12i 2.63 .
5 Nb 4f 11 Se 12i 2.63 .
5 Nb 4f 12 Se 12i 2.64 .
5 Nb 4f 13 Se 12i 2.64 .
5 Nb 4f 14 Se 12i 2.64 .
5 Nb 4f 15 Se 12i 5.05 .
5 Nb 4f 16 Se 12i 5.05 .
5 Nb 4f 17 Se 12i 5.05 .
5 Nb 4f 18 Se 12i 5.07 .
5 Nb 4f 19 Se 12i 5.07 .
5 Nb 4f 20 Se 12i 5.07 .
6 Nb 4f 7 Fe 2c 3.15 .
6 Nb 4f 8 Fe 2c 4.72 .
6 Nb 4f 9 Se 12i 2.64 .
6 Nb 4f 10 Se 12i 2.64 .
6 Nb 4f 11 Se 12i 2.64 .
6 Nb 4f 12 Se 12i 2.63 .
6 Nb 4f 13 Se 12i 2.63 .
6 Nb 4f 14 Se 12i 2.63 .
6 Nb 4f 15 Se 12i 5.07 .
6 Nb 4f 16 Se 12i 5.07 .
6 Nb 4f 17 Se 12i 5.07 .
6 Nb 4f 18 Se 12i 5.05 .
6 Nb 4f 19 Se 12i 5.05 .
6 Nb 4f 20 Se 12i 5.05 .
7 Fe 2c 8 Fe 2c 7.22 .
7 Fe 2c 9 Se 12i 2.52 .
7 Fe 2c 10 Se 12i 2.52 .
7 Fe 2c 11 Se 12i 2.52 .
7 Fe 2c 12 Se 12i 5.24 .
7 Fe 2c 13 Se 12i 5.24 .
7 Fe 2c 14 Se 12i 5.24 .
7 Fe 2c 15 Se 12i 5.24 .
7 Fe 2c 16 Se 12i 5.24 .
7 Fe 2c 17 Se 12i 5.24 .
7 Fe 2c 18 Se 12i 2.52 .
7 Fe 2c 19 Se 12i 2.52 .
7 Fe 2c 20 Se 12i 2.52 .
8 Fe 2c 9 Se 12i 5.24 .
8 Fe 2c 10 Se 12i 5.24 .
8 Fe 2c 11 Se 12i 5.24 .
8 Fe 2c 12 Se 12i 2.52 .
8 Fe 2c 13 Se 12i 2.52 .
8 Fe 2c 14 Se 12i 2.52 .
8 Fe 2c 15 Se 12i 2.52 .
8 Fe 2c 16 Se 12i 2.52 .
8 Fe 2c 17 Se 12i 2.52 .
8 Fe 2c 18 Se 12i 5.24 .
8 Fe 2c 19 Se 12i 5.24 .
8 Fe 2c 20 Se 12i 5.24 .
9 Se 12i 10 Se 12i 3.47 .
9 Se 12i 11 Se 12i 3.47 .
9 Se 12i 12 Se 12i 3.37 .
9 Se 12i 13 Se 12i 4.82 .
9 Se 12i 14 Se 12i 4.85 .
9 Se 12i 15 Se 12i 6.64 .
9 Se 12i 16 Se 12i 6.63 .
9 Se 12i 17 Se 12i 6.63 .
9 Se 12i 18 Se 12i 3.59 .
9 Se 12i 19 Se 12i 3.59 .
9 Se 12i 20 Se 12i 3.55 .
10 Se 12i 11 Se 12i 3.47 .
10 Se 12i 12 Se 12i 4.82 .
10 Se 12i 13 Se 12i 4.85 .
10 Se 12i 14 Se 12i 3.37 .
10 Se 12i 15 Se 12i 6.63 .
10 Se 12i 16 Se 12i 6.64 .
10 Se 12i 17 Se 12i 6.63 .
10 Se 12i 18 Se 12i 3.59 .
10 Se 12i 19 Se 12i 3.55 .
10 Se 12i 20 Se 12i 3.59 .
11 Se 12i 12 Se 12i 4.85 .
11 Se 12i 13 Se 12i 3.37 .
11 Se 12i 14 Se 12i 4.82 .
11 Se 12i 15 Se 12i 6.63 .
11 Se 12i 16 Se 12i 6.63 .
11 Se 12i 17 Se 12i 6.64 .
11 Se 12i 18 Se 12i 3.55 .
11 Se 12i 19 Se 12i 3.59 .
11 Se 12i 20 Se 12i 3.59 .
12 Se 12i 13 Se 12i 3.47 .
12 Se 12i 14 Se 12i 3.47 .
12 Se 12i 15 Se 12i 3.59 .
12 Se 12i 16 Se 12i 3.59 .
12 Se 12i 17 Se 12i 3.55 .
12 Se 12i 18 Se 12i 6.64 .
12 Se 12i 19 Se 12i 6.63 .
12 Se 12i 20 Se 12i 6.63 .
13 Se 12i 14 Se 12i 3.47 .
13 Se 12i 15 Se 12i 3.59 .
13 Se 12i 16 Se 12i 3.55 .
13 Se 12i 17 Se 12i 3.59 .
13 Se 12i 18 Se 12i 6.63 .
13 Se 12i 19 Se 12i 6.64 .
13 Se 12i 20 Se 12i 6.63 .
14 Se 12i 15 Se 12i 3.55 .
14 Se 12i 16 Se 12i 3.59 .
14 Se 12i 17 Se 12i 3.59 .
14 Se 12i 18 Se 12i 6.63 .
14 Se 12i 19 Se 12i 6.63 .
14 Se 12i 20 Se 12i 6.64 .
15 Se 12i 16 Se 12i 3.47 .
15 Se 12i 17 Se 12i 3.47 .
15 Se 12i 18 Se 12i 3.37 .
15 Se 12i 19 Se 12i 4.82 .
15 Se 12i 20 Se 12i 4.85 .
16 Se 12i 17 Se 12i 3.47 .
16 Se 12i 18 Se 12i 4.82 .
16 Se 12i 19 Se 12i 4.85 .
16 Se 12i 20 Se 12i 3.37 .
17 Se 12i 18 Se 12i 4.85 .
17 Se 12i 19 Se 12i 3.37 .
17 Se 12i 20 Se 12i 4.82 .
18 Se 12i 19 Se 12i 3.47 .
18 Se 12i 20 Se 12i 3.47 .
19 Se 12i 20 Se 12i 3.47 .
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-1190037
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