Material:

Nb3FeSe10

ID:

MMD-2228

Explore database:

Compounds with the same formula: Nb3FeSe10 (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

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

Nb3FeSe10

The number of formula units per unit cell

1

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

14

Structure search

MP

Lattice parameters:

a (Å)

9.4066

b (Å)

3.5317

c (Å)

10.2117

α (deg.)

90.000

β (deg.)

113.164

γ (deg.)

90.000

Volume (Å3)

311.894

Density (g/cm3)

5.985

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-631.5 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: Nb3FeSe10

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

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Nb 1a 0.276934 0.000000 0.368167 0.00 . .
2 Nb 1b 0.721604 0.500000 0.640069 0.00 . .
3 Nb 1b 0.455284 0.500000 0.083217 0.00 . .
4 Fe 1a 0.546902 0.000000 0.900271 -0.00 . .
5 Se 1b 0.046022 0.500000 0.244949 -0.00 . .
6 Se 1a 0.953959 0.000000 0.760578 -0.00 . .
7 Se 1b 0.488660 0.500000 0.369925 -0.00 . .
8 Se 1a 0.514771 0.000000 0.647301 -0.00 . .
9 Se 1b 0.161312 0.500000 0.497030 -0.00 . .
10 Se 1a 0.834642 0.000000 0.509152 -0.00 . .
11 Se 1a 0.242822 0.000000 0.087493 -0.00 . .
12 Se 1b 0.733390 0.500000 0.911277 0.00 . .
13 Se 1a 0.669426 0.000000 0.156177 -0.00 . .
14 Se 1b 0.354272 0.500000 0.824393 0.00 . .
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 1a 2 Nb 1b 4.38 .
1 Nb 1a 3 Nb 1b 4.27 .
1 Nb 1a 4 Fe 1a 5.01 .
1 Nb 1a 5 Se 1b 2.70 .
1 Nb 1a 6 Se 1a 5.74 .
1 Nb 1a 7 Se 1b 2.66 .
1 Nb 1a 8 Se 1a 2.85 .
1 Nb 1a 9 Se 1b 2.68 .
1 Nb 1a 10 Se 1a 4.86 .
1 Nb 1a 11 Se 1a 2.76 .
1 Nb 1a 12 Se 1b 5.68 .
1 Nb 1a 13 Se 1a 4.96 .
1 Nb 1a 14 Se 1b 4.76 .
2 Nb 1b 3 Nb 1b 5.23 .
2 Nb 1b 4 Fe 1a 4.04 .
2 Nb 1b 5 Se 1b 5.71 .
2 Nb 1b 6 Se 1a 2.70 .
2 Nb 1b 7 Se 1b 2.77 .
2 Nb 1b 8 Se 1a 2.65 .
2 Nb 1b 9 Se 1b 4.88 .
2 Nb 1b 10 Se 1a 2.67 .
2 Nb 1b 11 Se 1a 5.51 .
2 Nb 1b 12 Se 1b 2.73 .
2 Nb 1b 13 Se 1a 5.09 .
2 Nb 1b 14 Se 1b 4.54 .
3 Nb 1b 4 Fe 1a 2.94 .
3 Nb 1b 5 Se 1b 4.75 .
3 Nb 1b 6 Se 1a 4.90 .
3 Nb 1b 7 Se 1b 2.82 .
3 Nb 1b 8 Se 1a 5.02 .
3 Nb 1b 9 Se 1b 5.52 .
3 Nb 1b 10 Se 1a 4.75 .
3 Nb 1b 11 Se 1a 2.68 .
3 Nb 1b 12 Se 1b 3.68 .
3 Nb 1b 13 Se 1a 2.56 .
3 Nb 1b 14 Se 1b 2.43 .
4 Fe 1a 5 Se 1b 4.95 .
4 Fe 1a 6 Se 1a 4.58 .
4 Fe 1a 7 Se 1b 5.34 .
4 Fe 1a 8 Se 1a 2.48 .
4 Fe 1a 9 Se 1b 4.63 .
4 Fe 1a 10 Se 1a 5.64 .
4 Fe 1a 11 Se 1a 4.02 .
4 Fe 1a 12 Se 1b 2.46 .
4 Fe 1a 13 Se 1a 2.41 .
4 Fe 1a 14 Se 1b 2.43 .
5 Se 1b 6 Se 1a 5.00 .
5 Se 1b 7 Se 1b 3.85 .
5 Se 1b 8 Se 1a 5.02 .
5 Se 1b 9 Se 1b 2.37 .
5 Se 1b 10 Se 1a 4.31 .
5 Se 1b 11 Se 1a 3.39 .
5 Se 1b 12 Se 1b 3.52 .
5 Se 1b 13 Se 1a 3.74 .
5 Se 1b 14 Se 1b 5.47 .
6 Se 1a 7 Se 1b 4.94 .
6 Se 1a 8 Se 1a 3.83 .
6 Se 1a 9 Se 1b 4.28 .
6 Se 1a 10 Se 1a 2.36 .
6 Se 1a 11 Se 1a 3.38 .
6 Se 1a 12 Se 1b 3.51 .
6 Se 1a 13 Se 1a 5.66 .
6 Se 1a 14 Se 1b 3.97 .
7 Se 1b 8 Se 1a 3.26 .
7 Se 1b 9 Se 1b 3.78 .
7 Se 1b 10 Se 1a 3.48 .
7 Se 1b 11 Se 1a 3.40 .
7 Se 1b 12 Se 1b 5.08 .
7 Se 1b 13 Se 1a 3.70 .
7 Se 1b 14 Se 1b 5.20 .
8 Se 1a 9 Se 1b 3.54 .
8 Se 1a 10 Se 1a 3.79 .
8 Se 1a 11 Se 1a 5.26 .
8 Se 1a 12 Se 1b 3.20 .
8 Se 1a 13 Se 1a 4.81 .
8 Se 1a 14 Se 1b 3.29 .
9 Se 1b 10 Se 1a 3.59 .
9 Se 1b 11 Se 1a 4.87 .
9 Se 1b 12 Se 1b 5.38 .
9 Se 1b 13 Se 1a 4.90 .
9 Se 1b 14 Se 1b 3.11 .
10 Se 1a 11 Se 1a 5.54 .
10 Se 1a 12 Se 1b 4.90 .
10 Se 1a 13 Se 1a 3.32 .
10 Se 1a 14 Se 1b 5.00 .
11 Se 1a 12 Se 1b 4.75 .
11 Se 1a 13 Se 1a 3.79 .
11 Se 1a 14 Se 1b 3.69 .
12 Se 1b 13 Se 1a 3.30 .
12 Se 1b 14 Se 1b 3.32 .
13 Se 1a 14 Se 1b 3.93 .
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-1220711
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