Material:

Nb3Co5B2

ID:

MMD-1814

Explore database:

Compounds with the same formula: Nb3Co5B2 (1 entry found)
Compounds with the same elements: Nb-Co-B (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

tetragonal

Space group number

127

Hermann-Mauguin

P4/mbm

Hall

-P 4 2ab

Point group

4/mmm

Structure data:

Normalized formula

Nb3Co5B2

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

5

Structure search

MP

Lattice parameters:

a (Å)

8.4483

b (Å)

8.4483

c (Å)

3.2418

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

231.381

Density (g/cm3)

8.540

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-336.0 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: Nb3Co5B2

1 entry found

Compounds with the same elements: Nb-Co-B

4 entries found

Binary compounds in Nb-Co system

8 entries found

Binary compounds in Nb-B system

No entries found

Binary compounds in Co-B system

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.08 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 4g 0.675029 0.175029 0.000000 0.00 . .
2 Nb 4g 0.324971 0.824971 0.000000 0.00 . .
3 Nb 4g 0.175029 0.324971 0.000000 0.00 . .
4 Nb 4g 0.824971 0.675029 0.000000 0.00 . .
5 Nb 2a 0.000000 0.000000 0.000000 -0.00 . .
6 Nb 2a 0.500000 0.500000 0.000000 -0.00 . .
7 Co 2c 0.500000 0.000000 0.500000 0.01 . .
8 Co 2c 0.000000 0.500000 0.500000 0.01 . .
9 Co 8j 0.220814 0.069566 0.500000 0.01 . .
10 Co 8j 0.779186 0.930434 0.500000 0.01 . .
11 Co 8j 0.069566 0.779186 0.500000 0.01 . .
12 Co 8j 0.720814 0.430434 0.500000 0.01 . .
13 Co 8j 0.930434 0.220814 0.500000 0.01 . .
14 Co 8j 0.279186 0.569566 0.500000 0.01 . .
15 Co 8j 0.569566 0.720814 0.500000 0.01 . .
16 Co 8j 0.430434 0.279186 0.500000 0.01 . .
17 B 4g 0.117905 0.617905 0.000000 -0.00 . .
18 B 4g 0.882095 0.382095 0.000000 -0.00 . .
19 B 4g 0.617905 0.882095 0.000000 -0.00 . .
20 B 4g 0.382095 0.117905 0.000000 -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 4g 2 Nb 4g 4.18 .
1 Nb 4g 3 Nb 4g 4.41 .
1 Nb 4g 4 Nb 4g 4.41 .
1 Nb 4g 5 Nb 2a 3.12 .
1 Nb 4g 6 Nb 2a 3.12 .
1 Nb 4g 7 Co 2c 2.65 .
1 Nb 4g 8 Co 2c 4.21 .
1 Nb 4g 9 Co 8j 4.26 .
1 Nb 4g 10 Co 8j 2.77 .
1 Nb 4g 11 Co 8j 4.99 .
1 Nb 4g 12 Co 8j 2.73 .
1 Nb 4g 13 Co 8j 2.73 .
1 Nb 4g 14 Co 8j 4.99 .
1 Nb 4g 15 Co 8j 4.26 .
1 Nb 4g 16 Co 8j 2.77 .
1 Nb 4g 17 B 4g 5.29 .
1 Nb 4g 18 B 4g 2.47 .
1 Nb 4g 19 B 4g 2.52 .
1 Nb 4g 20 B 4g 2.52 .
2 Nb 4g 3 Nb 4g 4.41 .
2 Nb 4g 4 Nb 4g 4.41 .
2 Nb 4g 5 Nb 2a 3.12 .
2 Nb 4g 6 Nb 2a 3.12 .
2 Nb 4g 7 Co 2c 2.65 .
2 Nb 4g 8 Co 2c 4.21 .
2 Nb 4g 9 Co 8j 2.77 .
2 Nb 4g 10 Co 8j 4.26 .
2 Nb 4g 11 Co 8j 2.73 .
2 Nb 4g 12 Co 8j 4.99 .
2 Nb 4g 13 Co 8j 4.99 .
2 Nb 4g 14 Co 8j 2.73 .
2 Nb 4g 15 Co 8j 2.77 .
2 Nb 4g 16 Co 8j 4.26 .
2 Nb 4g 17 B 4g 2.47 .
2 Nb 4g 18 B 4g 5.29 .
2 Nb 4g 19 B 4g 2.52 .
2 Nb 4g 20 B 4g 2.52 .
3 Nb 4g 4 Nb 4g 4.18 .
3 Nb 4g 5 Nb 2a 3.12 .
3 Nb 4g 6 Nb 2a 3.12 .
3 Nb 4g 7 Co 2c 4.21 .
3 Nb 4g 8 Co 2c 2.65 .
3 Nb 4g 9 Co 8j 2.73 .
3 Nb 4g 10 Co 8j 4.99 .
3 Nb 4g 11 Co 8j 4.26 .
3 Nb 4g 12 Co 8j 4.26 .
3 Nb 4g 13 Co 8j 2.77 .
3 Nb 4g 14 Co 8j 2.77 .
3 Nb 4g 15 Co 8j 4.99 .
3 Nb 4g 16 Co 8j 2.73 .
3 Nb 4g 17 B 4g 2.52 .
3 Nb 4g 18 B 4g 2.52 .
3 Nb 4g 19 B 4g 5.29 .
3 Nb 4g 20 B 4g 2.47 .
4 Nb 4g 5 Nb 2a 3.12 .
4 Nb 4g 6 Nb 2a 3.12 .
4 Nb 4g 7 Co 2c 4.21 .
4 Nb 4g 8 Co 2c 2.65 .
4 Nb 4g 9 Co 8j 4.99 .
4 Nb 4g 10 Co 8j 2.73 .
4 Nb 4g 11 Co 8j 2.77 .
4 Nb 4g 12 Co 8j 2.77 .
4 Nb 4g 13 Co 8j 4.26 .
4 Nb 4g 14 Co 8j 4.26 .
4 Nb 4g 15 Co 8j 2.73 .
4 Nb 4g 16 Co 8j 4.99 .
4 Nb 4g 17 B 4g 2.52 .
4 Nb 4g 18 B 4g 2.52 .
4 Nb 4g 19 B 4g 2.47 .
4 Nb 4g 20 B 4g 5.29 .
5 Nb 2a 6 Nb 2a 5.97 .
5 Nb 2a 7 Co 2c 4.52 .
5 Nb 2a 8 Co 2c 4.52 .
5 Nb 2a 9 Co 8j 2.54 .
5 Nb 2a 10 Co 8j 2.54 .
5 Nb 2a 11 Co 8j 2.54 .
5 Nb 2a 12 Co 8j 4.63 .
5 Nb 2a 13 Co 8j 2.54 .
5 Nb 2a 14 Co 8j 4.63 .
5 Nb 2a 15 Co 8j 4.63 .
5 Nb 2a 16 Co 8j 4.63 .
5 Nb 2a 17 B 4g 3.38 .
5 Nb 2a 18 B 4g 3.38 .
5 Nb 2a 19 B 4g 3.38 .
5 Nb 2a 20 B 4g 3.38 .
6 Nb 2a 7 Co 2c 4.52 .
6 Nb 2a 8 Co 2c 4.52 .
6 Nb 2a 9 Co 8j 4.63 .
6 Nb 2a 10 Co 8j 4.63 .
6 Nb 2a 11 Co 8j 4.63 .
6 Nb 2a 12 Co 8j 2.54 .
6 Nb 2a 13 Co 8j 4.63 .
6 Nb 2a 14 Co 8j 2.54 .
6 Nb 2a 15 Co 8j 2.54 .
6 Nb 2a 16 Co 8j 2.54 .
6 Nb 2a 17 B 4g 3.38 .
6 Nb 2a 18 B 4g 3.38 .
6 Nb 2a 19 B 4g 3.38 .
6 Nb 2a 20 B 4g 3.38 .
7 Co 2c 8 Co 2c 5.97 .
7 Co 2c 9 Co 8j 2.43 .
7 Co 2c 10 Co 8j 2.43 .
7 Co 2c 11 Co 8j 4.09 .
7 Co 2c 12 Co 8j 4.09 .
7 Co 2c 13 Co 8j 4.09 .
7 Co 2c 14 Co 8j 4.09 .
7 Co 2c 15 Co 8j 2.43 .
7 Co 2c 16 Co 8j 2.43 .
7 Co 2c 17 B 4g 4.84 .
7 Co 2c 18 B 4g 4.84 .
7 Co 2c 19 B 4g 2.15 .
7 Co 2c 20 B 4g 2.15 .
8 Co 2c 9 Co 8j 4.09 .
8 Co 2c 10 Co 8j 4.09 .
8 Co 2c 11 Co 8j 2.43 .
8 Co 2c 12 Co 8j 2.43 .
8 Co 2c 13 Co 8j 2.43 .
8 Co 2c 14 Co 8j 2.43 .
8 Co 2c 15 Co 8j 4.09 .
8 Co 2c 16 Co 8j 4.09 .
8 Co 2c 17 B 4g 2.15 .
8 Co 2c 18 B 4g 2.15 .
8 Co 2c 19 B 4g 4.84 .
8 Co 2c 20 B 4g 4.84 .
9 Co 8j 10 Co 8j 3.91 .
9 Co 8j 11 Co 8j 2.77 .
9 Co 8j 12 Co 8j 5.21 .
9 Co 8j 13 Co 8j 2.77 .
9 Co 8j 14 Co 8j 4.25 .
9 Co 8j 15 Co 8j 4.17 .
9 Co 8j 16 Co 8j 2.50 .
9 Co 8j 17 B 4g 4.24 .
9 Co 8j 18 B 4g 4.22 .
9 Co 8j 19 B 4g 4.05 .
9 Co 8j 20 B 4g 2.16 .
10 Co 8j 11 Co 8j 2.77 .
10 Co 8j 12 Co 8j 4.25 .
10 Co 8j 13 Co 8j 2.77 .
10 Co 8j 14 Co 8j 5.21 .
10 Co 8j 15 Co 8j 2.50 .
10 Co 8j 16 Co 8j 4.17 .
10 Co 8j 17 B 4g 4.22 .
10 Co 8j 18 B 4g 4.24 .
10 Co 8j 19 B 4g 2.16 .
10 Co 8j 20 B 4g 4.05 .
11 Co 8j 12 Co 8j 4.17 .
11 Co 8j 13 Co 8j 3.91 .
11 Co 8j 14 Co 8j 2.50 .
11 Co 8j 15 Co 8j 4.25 .
11 Co 8j 16 Co 8j 5.21 .
11 Co 8j 17 B 4g 2.16 .
11 Co 8j 18 B 4g 4.05 .
11 Co 8j 19 B 4g 4.24 .
11 Co 8j 20 B 4g 4.22 .
12 Co 8j 13 Co 8j 2.50 .
12 Co 8j 14 Co 8j 3.91 .
12 Co 8j 15 Co 8j 2.77 .
12 Co 8j 16 Co 8j 2.77 .
12 Co 8j 17 B 4g 4.05 .
12 Co 8j 18 B 4g 2.16 .
12 Co 8j 19 B 4g 4.24 .
12 Co 8j 20 B 4g 4.22 .
13 Co 8j 14 Co 8j 4.17 .
13 Co 8j 15 Co 8j 5.21 .
13 Co 8j 16 Co 8j 4.25 .
13 Co 8j 17 B 4g 4.05 .
13 Co 8j 18 B 4g 2.16 .
13 Co 8j 19 B 4g 4.22 .
13 Co 8j 20 B 4g 4.24 .
14 Co 8j 15 Co 8j 2.77 .
14 Co 8j 16 Co 8j 2.77 .
14 Co 8j 17 B 4g 2.16 .
14 Co 8j 18 B 4g 4.05 .
14 Co 8j 19 B 4g 4.22 .
14 Co 8j 20 B 4g 4.24 .
15 Co 8j 16 Co 8j 3.91 .
15 Co 8j 17 B 4g 4.24 .
15 Co 8j 18 B 4g 4.22 .
15 Co 8j 19 B 4g 2.16 .
15 Co 8j 20 B 4g 4.05 .
16 Co 8j 17 B 4g 4.22 .
16 Co 8j 18 B 4g 4.24 .
16 Co 8j 19 B 4g 4.05 .
16 Co 8j 20 B 4g 2.16 .
17 B 4g 18 B 4g 2.82 .
17 B 4g 19 B 4g 4.78 .
17 B 4g 20 B 4g 4.78 .
18 B 4g 19 B 4g 4.78 .
18 B 4g 20 B 4g 4.78 .
19 B 4g 20 B 4g 2.82 .
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-1209993
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