Material:

Nb2FeB2

ID:

MMD-2085

Explore database:

Compounds with the same formula: Nb2FeB2 (1 entry found)
Compounds with the same elements: Nb-Fe-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

Nb2FeB2

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.7565

b (Å)

5.7565

c (Å)

3.4040

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

112.799

Density (g/cm3)

7.752

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-618.2 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: Nb2FeB2

1 entry found

Compounds with the same elements: Nb-Fe-B

4 entries found

Binary compounds in Nb-Fe system

11 entries found

Binary compounds in Nb-B system

No entries found

Binary compounds in Fe-B system

14 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.92 μB/cell

Averaged magnetic moment

0.29 μB/atom

Magnetic polarization, Js = μ0Ms

0.30 T (= 238.7 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 4h 0.679699 0.179699 0.500000 0.03 . .
2 Nb 4h 0.320301 0.820301 0.500000 0.03 . .
3 Nb 4h 0.179699 0.320301 0.500000 0.03 . .
4 Nb 4h 0.820301 0.679699 0.500000 0.03 . .
5 Fe 2a 0.500000 0.500000 0.000000 1.36 . .
6 Fe 2a 0.000000 0.000000 0.000000 1.36 . .
7 B 4g 0.114665 0.614665 0.000000 -0.01 . .
8 B 4g 0.885335 0.385335 0.000000 -0.01 . .
9 B 4g 0.614665 0.885335 0.000000 -0.01 . .
10 B 4g 0.385335 0.114665 0.000000 -0.01 . .
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 4h 2 Nb 4h 2.93 .
1 Nb 4h 3 Nb 4h 2.99 .
1 Nb 4h 4 Nb 4h 2.99 .
1 Nb 4h 5 Fe 2a 2.71 .
1 Nb 4h 6 Fe 2a 2.71 .
1 Nb 4h 7 B 4g 3.93 .
1 Nb 4h 8 B 4g 2.39 .
1 Nb 4h 9 B 4g 2.43 .
1 Nb 4h 10 B 4g 2.43 .
2 Nb 4h 3 Nb 4h 2.99 .
2 Nb 4h 4 Nb 4h 2.99 .
2 Nb 4h 5 Fe 2a 2.71 .
2 Nb 4h 6 Fe 2a 2.71 .
2 Nb 4h 7 B 4g 2.39 .
2 Nb 4h 8 B 4g 3.93 .
2 Nb 4h 9 B 4g 2.43 .
2 Nb 4h 10 B 4g 2.43 .
3 Nb 4h 4 Nb 4h 2.93 .
3 Nb 4h 5 Fe 2a 2.71 .
3 Nb 4h 6 Fe 2a 2.71 .
3 Nb 4h 7 B 4g 2.43 .
3 Nb 4h 8 B 4g 2.43 .
3 Nb 4h 9 B 4g 3.93 .
3 Nb 4h 10 B 4g 2.39 .
4 Nb 4h 5 Fe 2a 2.71 .
4 Nb 4h 6 Fe 2a 2.71 .
4 Nb 4h 7 B 4g 2.43 .
4 Nb 4h 8 B 4g 2.43 .
4 Nb 4h 9 B 4g 2.39 .
4 Nb 4h 10 B 4g 3.93 .
5 Fe 2a 6 Fe 2a 4.07 .
5 Fe 2a 7 B 4g 2.31 .
5 Fe 2a 8 B 4g 2.31 .
5 Fe 2a 9 B 4g 2.31 .
5 Fe 2a 10 B 4g 2.31 .
6 Fe 2a 7 B 4g 2.31 .
6 Fe 2a 8 B 4g 2.31 .
6 Fe 2a 9 B 4g 2.31 .
6 Fe 2a 10 B 4g 2.31 .
7 B 4g 8 B 4g 1.87 .
7 B 4g 9 B 4g 3.27 .
7 B 4g 10 B 4g 3.27 .
8 B 4g 9 B 4g 3.27 .
8 B 4g 10 B 4g 3.27 .
9 B 4g 10 B 4g 1.87 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1086660
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: