Material:

NbCoB2

ID:

MMD-1960

Explore database:

Compounds with the same formula: NbCoB2 (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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

NbCoB2

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.9720

b (Å)

3.1602

c (Å)

8.2041

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

154.832

Density (g/cm3)

7.441

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-640.7 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: NbCoB2

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

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 4c 0.250000 0.135891 0.867918 -0.00 . .
2 Nb 4c 0.750000 0.864109 0.132082 -0.00 . .
3 Nb 4c 0.250000 0.635891 0.632082 -0.00 . .
4 Nb 4c 0.750000 0.364109 0.367918 -0.00 . .
5 Co 4c 0.750000 0.508788 0.887070 0.00 . .
6 Co 4c 0.750000 0.008788 0.612930 0.00 . .
7 Co 4c 0.250000 0.491212 0.112930 0.00 . .
8 Co 4c 0.250000 0.991212 0.387070 0.00 . .
9 B 4c 0.250000 0.165392 0.170826 0.00 . .
10 B 4c 0.750000 0.834608 0.829174 0.00 . .
11 B 4c 0.250000 0.665392 0.329174 0.00 . .
12 B 4c 0.750000 0.334608 0.670826 0.00 . .
13 B 4c 0.250000 0.232422 0.577392 0.00 . .
14 B 4c 0.750000 0.267578 0.077392 0.00 . .
15 B 4c 0.250000 0.732422 0.922608 0.00 . .
16 B 4c 0.750000 0.767578 0.422608 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 4c 2 Nb 4c 3.79 .
1 Nb 4c 3 Nb 4c 2.50 .
1 Nb 4c 4 Nb 4c 5.12 .
1 Nb 4c 5 Co 4c 3.21 .
1 Nb 4c 6 Co 4c 3.67 .
1 Nb 4c 7 Co 4c 2.30 .
1 Nb 4c 8 Co 4c 3.97 .
1 Nb 4c 9 B 4c 2.49 .
1 Nb 4c 10 B 4c 3.15 .
1 Nb 4c 11 B 4c 4.07 .
1 Nb 4c 12 B 4c 3.45 .
1 Nb 4c 13 B 4c 2.40 .
1 Nb 4c 14 B 4c 3.47 .
1 Nb 4c 15 B 4c 1.35 .
1 Nb 4c 16 B 4c 4.86 .
2 Nb 4c 3 Nb 4c 5.12 .
2 Nb 4c 4 Nb 4c 2.50 .
2 Nb 4c 5 Co 4c 2.30 .
2 Nb 4c 6 Co 4c 3.97 .
2 Nb 4c 7 Co 4c 3.21 .
2 Nb 4c 8 Co 4c 3.67 .
2 Nb 4c 9 B 4c 3.15 .
2 Nb 4c 10 B 4c 2.49 .
2 Nb 4c 11 B 4c 3.45 .
2 Nb 4c 12 B 4c 4.07 .
2 Nb 4c 13 B 4c 4.86 .
2 Nb 4c 14 B 4c 1.35 .
2 Nb 4c 15 B 4c 3.47 .
2 Nb 4c 16 B 4c 2.40 .
3 Nb 4c 4 Nb 4c 3.79 .
3 Nb 4c 5 Co 4c 3.67 .
3 Nb 4c 6 Co 4c 3.21 .
3 Nb 4c 7 Co 4c 3.97 .
3 Nb 4c 8 Co 4c 2.30 .
3 Nb 4c 9 B 4c 4.07 .
3 Nb 4c 10 B 4c 3.45 .
3 Nb 4c 11 B 4c 2.49 .
3 Nb 4c 12 B 4c 3.15 .
3 Nb 4c 13 B 4c 1.35 .
3 Nb 4c 14 B 4c 4.86 .
3 Nb 4c 15 B 4c 2.40 .
3 Nb 4c 16 B 4c 3.47 .
4 Nb 4c 5 Co 4c 3.97 .
4 Nb 4c 6 Co 4c 2.30 .
4 Nb 4c 7 Co 4c 3.67 .
4 Nb 4c 8 Co 4c 3.21 .
4 Nb 4c 9 B 4c 3.45 .
4 Nb 4c 10 B 4c 4.07 .
4 Nb 4c 11 B 4c 3.15 .
4 Nb 4c 12 B 4c 2.49 .
4 Nb 4c 13 B 4c 3.47 .
4 Nb 4c 14 B 4c 2.40 .
4 Nb 4c 15 B 4c 4.86 .
4 Nb 4c 16 B 4c 1.35 .
5 Co 4c 6 Co 4c 2.75 .
5 Co 4c 7 Co 4c 3.51 .
5 Co 4c 8 Co 4c 5.30 .
5 Co 4c 9 B 4c 3.94 .
5 Co 4c 10 B 4c 1.13 .
5 Co 4c 11 B 4c 4.72 .
5 Co 4c 12 B 4c 1.86 .
5 Co 4c 13 B 4c 4.02 .
5 Co 4c 14 B 4c 1.74 .
5 Co 4c 15 B 4c 3.08 .
5 Co 4c 16 B 4c 3.90 .
6 Co 4c 7 Co 4c 5.30 .
6 Co 4c 8 Co 4c 3.51 .
6 Co 4c 9 B 4c 4.72 .
6 Co 4c 10 B 4c 1.86 .
6 Co 4c 11 B 4c 3.94 .
6 Co 4c 12 B 4c 1.13 .
6 Co 4c 13 B 4c 3.08 .
6 Co 4c 14 B 4c 3.90 .
6 Co 4c 15 B 4c 4.02 .
6 Co 4c 16 B 4c 1.74 .
7 Co 4c 8 Co 4c 2.75 .
7 Co 4c 9 B 4c 1.13 .
7 Co 4c 10 B 4c 3.94 .
7 Co 4c 11 B 4c 1.86 .
7 Co 4c 12 B 4c 4.72 .
7 Co 4c 13 B 4c 3.90 .
7 Co 4c 14 B 4c 3.08 .
7 Co 4c 15 B 4c 1.74 .
7 Co 4c 16 B 4c 4.02 .
8 Co 4c 9 B 4c 1.86 .
8 Co 4c 10 B 4c 4.72 .
8 Co 4c 11 B 4c 1.13 .
8 Co 4c 12 B 4c 3.94 .
8 Co 4c 13 B 4c 1.74 .
8 Co 4c 14 B 4c 4.02 .
8 Co 4c 15 B 4c 3.90 .
8 Co 4c 16 B 4c 3.08 .
9 B 4c 10 B 4c 4.23 .
9 B 4c 11 B 4c 2.05 .
9 B 4c 12 B 4c 5.10 .
9 B 4c 13 B 4c 3.34 .
9 B 4c 14 B 4c 3.10 .
9 B 4c 15 B 4c 2.45 .
9 B 4c 16 B 4c 3.84 .
10 B 4c 11 B 4c 5.10 .
10 B 4c 12 B 4c 2.05 .
10 B 4c 13 B 4c 3.84 .
10 B 4c 14 B 4c 2.45 .
10 B 4c 15 B 4c 3.10 .
10 B 4c 16 B 4c 3.34 .
11 B 4c 12 B 4c 4.23 .
11 B 4c 13 B 4c 2.45 .
11 B 4c 14 B 4c 3.84 .
11 B 4c 15 B 4c 3.34 .
11 B 4c 16 B 4c 3.10 .
12 B 4c 13 B 4c 3.10 .
12 B 4c 14 B 4c 3.34 .
12 B 4c 15 B 4c 3.84 .
12 B 4c 16 B 4c 2.45 .
13 B 4c 14 B 4c 5.07 .
13 B 4c 15 B 4c 3.24 .
13 B 4c 16 B 4c 3.56 .
14 B 4c 15 B 4c 3.56 .
14 B 4c 16 B 4c 3.24 .
15 B 4c 16 B 4c 5.07 .
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-20877
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