Material:

NbNiB

ID:

MMD-3509

Explore database:

Compounds with the same formula: NbNiB (1 entry found)
Compounds with the same elements: Nb-Ni-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

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

NbNiB

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

3.3015

b (Å)

13.3663

c (Å)

3.0788

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

135.863

Density (g/cm3)

7.940

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-589.3 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: NbNiB

1 entry found

Compounds with the same elements: Nb-Ni-B

4 entries found

Binary compounds in Nb-Ni system

12 entries found

Binary compounds in Nb-B system

No entries found

Binary compounds in Ni-B system

7 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 0.000000 0.901738 0.250000 -0.00 . .
2 Nb 4c 0.500000 0.598262 0.750000 -0.00 . .
3 Nb 4c 0.500000 0.401738 0.250000 -0.00 . .
4 Nb 4c 0.000000 0.098262 0.750000 -0.00 . .
5 Ni 4c 0.500000 0.795360 0.750000 0.00 . .
6 Ni 4c 0.000000 0.704640 0.250000 0.00 . .
7 Ni 4c 0.000000 0.295360 0.750000 0.00 . .
8 Ni 4c 0.500000 0.204640 0.250000 0.00 . .
9 B 4c 0.000000 0.534357 0.250000 0.00 . .
10 B 4c 0.500000 0.965643 0.750000 0.00 . .
11 B 4c 0.500000 0.034357 0.250000 0.00 . .
12 B 4c 0.000000 0.465643 0.750000 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 4.64 .
1 Nb 4c 3 Nb 4c 6.88 .
1 Nb 4c 4 Nb 4c 3.04 .
1 Nb 4c 5 Ni 4c 2.67 .
1 Nb 4c 6 Ni 4c 2.63 .
1 Nb 4c 7 Ni 4c 5.48 .
1 Nb 4c 8 Ni 4c 4.37 .
1 Nb 4c 9 B 4c 4.91 .
1 Nb 4c 10 B 4c 2.41 .
1 Nb 4c 11 B 4c 2.42 .
1 Nb 4c 12 B 4c 6.03 .
2 Nb 4c 3 Nb 4c 3.04 .
2 Nb 4c 4 Nb 4c 6.88 .
2 Nb 4c 5 Ni 4c 2.63 .
2 Nb 4c 6 Ni 4c 2.67 .
2 Nb 4c 7 Ni 4c 4.37 .
2 Nb 4c 8 Ni 4c 5.48 .
2 Nb 4c 9 B 4c 2.41 .
2 Nb 4c 10 B 4c 4.91 .
2 Nb 4c 11 B 4c 6.03 .
2 Nb 4c 12 B 4c 2.42 .
3 Nb 4c 4 Nb 4c 4.64 .
3 Nb 4c 5 Ni 4c 5.48 .
3 Nb 4c 6 Ni 4c 4.37 .
3 Nb 4c 7 Ni 4c 2.67 .
3 Nb 4c 8 Ni 4c 2.63 .
3 Nb 4c 9 B 4c 2.42 .
3 Nb 4c 10 B 4c 6.03 .
3 Nb 4c 11 B 4c 4.91 .
3 Nb 4c 12 B 4c 2.41 .
4 Nb 4c 5 Ni 4c 4.37 .
4 Nb 4c 6 Ni 4c 5.48 .
4 Nb 4c 7 Ni 4c 2.63 .
4 Nb 4c 8 Ni 4c 2.67 .
4 Nb 4c 9 B 4c 6.03 .
4 Nb 4c 10 B 4c 2.42 .
4 Nb 4c 11 B 4c 2.41 .
4 Nb 4c 12 B 4c 4.91 .
5 Ni 4c 6 Ni 4c 2.56 .
5 Ni 4c 7 Ni 4c 6.88 .
5 Ni 4c 8 Ni 4c 5.68 .
5 Ni 4c 9 B 4c 4.16 .
5 Ni 4c 10 B 4c 2.28 .
5 Ni 4c 11 B 4c 3.55 .
5 Ni 4c 12 B 4c 4.71 .
6 Ni 4c 7 Ni 4c 5.68 .
6 Ni 4c 8 Ni 4c 6.88 .
6 Ni 4c 9 B 4c 2.28 .
6 Ni 4c 10 B 4c 4.16 .
6 Ni 4c 11 B 4c 4.71 .
6 Ni 4c 12 B 4c 3.55 .
7 Ni 4c 8 Ni 4c 2.56 .
7 Ni 4c 9 B 4c 3.55 .
7 Ni 4c 10 B 4c 4.71 .
7 Ni 4c 11 B 4c 4.16 .
7 Ni 4c 12 B 4c 2.28 .
8 Ni 4c 9 B 4c 4.71 .
8 Ni 4c 10 B 4c 3.55 .
8 Ni 4c 11 B 4c 2.28 .
8 Ni 4c 12 B 4c 4.16 .
9 B 4c 10 B 4c 6.19 .
9 B 4c 11 B 4c 6.88 .
9 B 4c 12 B 4c 1.79 .
10 B 4c 11 B 4c 1.79 .
10 B 4c 12 B 4c 6.88 .
11 B 4c 12 B 4c 6.19 .
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-9985
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