Material:

Fe3Ni3B2

ID:

MMD-2606

Explore database:

Compounds with the same formula: Fe3Ni3B2 (2 entries found)
Compounds with the same elements: Fe-Ni-B (15 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

4

Hermann-Mauguin

P2_1

Hall

P 2yb

Point group

2

Structure data:

Normalized formula

Fe3Ni3B2

The number of formula units per unit cell

2

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

4.4094

b (Å)

5.2925

c (Å)

6.6210

α (deg.)

90.000

β (deg.)

90.018

γ (deg.)

90.000

Volume (Å3)

154.512

Density (g/cm3)

7.850

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-213.2 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: Fe3Ni3B2

2 entries found

Compounds with the same elements: Fe-Ni-B

15 entries found

Binary compounds in Fe-Ni system

17 entries found

Binary compounds in Fe-B system

14 entries found

Binary compounds in Ni-B system

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

14.11 μB/cell

Averaged magnetic moment

0.88 μB/atom

Magnetic polarization, Js = μ0Ms

1.06 T (= 843.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.78 MJ/m3 (= -0.75 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.37 MJ/m3 (= -0.36 meV/cell)

Magnetic anisotropy constant, Kb-a

0.41 MJ/m3 (= 0.39 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.93

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2a 0.896647 0.677449 0.306404 1.95 . .
2 Fe 2a 0.103353 0.177449 0.693596 1.95 . .
3 Fe 2a 0.603046 0.321122 0.811231 1.90 . .
4 Fe 2a 0.396954 0.821122 0.188769 1.90 . .
5 Fe 2a 0.599657 0.319088 0.189992 2.19 . .
6 Fe 2a 0.400343 0.819088 0.810008 2.19 . .
7 Ni 2a 0.901985 0.683018 0.684331 0.43 . .
8 Ni 2a 0.098015 0.183018 0.315669 0.43 . .
9 Ni 2a 0.379555 0.526829 0.502050 0.35 . .
10 Ni 2a 0.620445 0.026829 0.497950 0.35 . .
11 Ni 2a 0.119124 0.471515 0.998953 0.32 . .
12 Ni 2a 0.880876 0.971515 0.001047 0.32 . .
13 B 2a 0.193583 0.878865 0.495581 -0.08 . .
14 B 2a 0.806417 0.378865 0.504419 -0.08 . .
15 B 2a 0.304957 0.122113 0.000803 -0.10 . .
16 B 2a 0.695043 0.622113 0.999197 -0.10 . .
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 Fe 2a 2 Fe 2a 3.80 .
1 Fe 2a 3 Fe 2a 4.00 .
1 Fe 2a 4 Fe 2a 2.46 .
1 Fe 2a 5 Fe 2a 2.43 .
1 Fe 2a 6 Fe 2a 4.02 .
1 Fe 2a 7 Ni 2a 2.50 .
1 Fe 2a 8 Ni 2a 2.76 .
1 Fe 2a 9 Ni 2a 2.62 .
1 Fe 2a 10 Ni 2a 2.55 .
1 Fe 2a 11 Ni 2a 2.51 .
1 Fe 2a 12 Ni 2a 2.55 .
1 Fe 2a 13 B 2a 2.10 .
1 Fe 2a 14 B 2a 2.09 .
1 Fe 2a 15 B 2a 3.59 .
1 Fe 2a 16 B 2a 2.24 .
2 Fe 2a 3 Fe 2a 2.46 .
2 Fe 2a 4 Fe 2a 4.00 .
2 Fe 2a 5 Fe 2a 4.02 .
2 Fe 2a 6 Fe 2a 2.43 .
2 Fe 2a 7 Ni 2a 2.76 .
2 Fe 2a 8 Ni 2a 2.50 .
2 Fe 2a 9 Ni 2a 2.55 .
2 Fe 2a 10 Ni 2a 2.62 .
2 Fe 2a 11 Ni 2a 2.55 .
2 Fe 2a 12 Ni 2a 2.51 .
2 Fe 2a 13 B 2a 2.09 .
2 Fe 2a 14 B 2a 2.10 .
2 Fe 2a 15 B 2a 2.24 .
2 Fe 2a 16 B 2a 3.59 .
3 Fe 2a 4 Fe 2a 3.75 .
3 Fe 2a 5 Fe 2a 2.51 .
3 Fe 2a 6 Fe 2a 2.78 .
3 Fe 2a 7 Ni 2a 2.47 .
3 Fe 2a 8 Ni 2a 4.01 .
3 Fe 2a 9 Ni 2a 2.52 .
3 Fe 2a 10 Ni 2a 2.60 .
3 Fe 2a 11 Ni 2a 2.59 .
3 Fe 2a 12 Ni 2a 2.55 .
3 Fe 2a 13 B 2a 3.62 .
3 Fe 2a 14 B 2a 2.24 .
3 Fe 2a 15 B 2a 2.10 .
3 Fe 2a 16 B 2a 2.06 .
4 Fe 2a 5 Fe 2a 2.78 .
4 Fe 2a 6 Fe 2a 2.51 .
4 Fe 2a 7 Ni 2a 4.01 .
4 Fe 2a 8 Ni 2a 2.47 .
4 Fe 2a 9 Ni 2a 2.60 .
4 Fe 2a 10 Ni 2a 2.52 .
4 Fe 2a 11 Ni 2a 2.55 .
4 Fe 2a 12 Ni 2a 2.59 .
4 Fe 2a 13 B 2a 2.24 .
4 Fe 2a 14 B 2a 3.62 .
4 Fe 2a 15 B 2a 2.06 .
4 Fe 2a 16 B 2a 2.10 .
5 Fe 2a 6 Fe 2a 3.76 .
5 Fe 2a 7 Ni 2a 4.02 .
5 Fe 2a 8 Ni 2a 2.46 .
5 Fe 2a 9 Ni 2a 2.53 .
5 Fe 2a 10 Ni 2a 2.56 .
5 Fe 2a 11 Ni 2a 2.60 .
5 Fe 2a 12 Ni 2a 2.55 .
5 Fe 2a 13 B 2a 3.57 .
5 Fe 2a 14 B 2a 2.29 .
5 Fe 2a 15 B 2a 2.08 .
5 Fe 2a 16 B 2a 2.08 .
6 Fe 2a 7 Ni 2a 2.46 .
6 Fe 2a 8 Ni 2a 4.02 .
6 Fe 2a 9 Ni 2a 2.56 .
6 Fe 2a 10 Ni 2a 2.53 .
6 Fe 2a 11 Ni 2a 2.55 .
6 Fe 2a 12 Ni 2a 2.60 .
6 Fe 2a 13 B 2a 2.29 .
6 Fe 2a 14 B 2a 3.57 .
6 Fe 2a 15 B 2a 2.08 .
6 Fe 2a 16 B 2a 2.08 .
7 Ni 2a 8 Ni 2a 3.70 .
7 Ni 2a 9 Ni 2a 2.56 .
7 Ni 2a 10 Ni 2a 2.52 .
7 Ni 2a 11 Ni 2a 2.55 .
7 Ni 2a 12 Ni 2a 2.60 .
7 Ni 2a 13 B 2a 2.07 .
7 Ni 2a 14 B 2a 2.05 .
7 Ni 2a 15 B 2a 3.60 .
7 Ni 2a 16 B 2a 2.30 .
8 Ni 2a 9 Ni 2a 2.52 .
8 Ni 2a 10 Ni 2a 2.56 .
8 Ni 2a 11 Ni 2a 2.60 .
8 Ni 2a 12 Ni 2a 2.55 .
8 Ni 2a 13 B 2a 2.05 .
8 Ni 2a 14 B 2a 2.07 .
8 Ni 2a 15 B 2a 2.30 .
8 Ni 2a 16 B 2a 3.60 .
9 Ni 2a 10 Ni 2a 2.85 .
9 Ni 2a 11 Ni 2a 3.50 .
9 Ni 2a 12 Ni 2a 4.61 .
9 Ni 2a 13 B 2a 2.04 .
9 Ni 2a 14 B 2a 2.04 .
9 Ni 2a 15 B 2a 3.95 .
9 Ni 2a 16 B 2a 3.61 .
10 Ni 2a 11 Ni 2a 4.61 .
10 Ni 2a 12 Ni 2a 3.50 .
10 Ni 2a 13 B 2a 2.04 .
10 Ni 2a 14 B 2a 2.04 .
10 Ni 2a 15 B 2a 3.61 .
10 Ni 2a 16 B 2a 3.95 .
11 Ni 2a 12 Ni 2a 2.85 .
11 Ni 2a 13 B 2a 3.95 .
11 Ni 2a 14 B 2a 3.59 .
11 Ni 2a 15 B 2a 2.02 .
11 Ni 2a 16 B 2a 2.03 .
12 Ni 2a 13 B 2a 3.59 .
12 Ni 2a 14 B 2a 3.95 .
12 Ni 2a 15 B 2a 2.03 .
12 Ni 2a 16 B 2a 2.02 .
13 B 2a 14 B 2a 3.15 .
13 B 2a 15 B 2a 3.55 .
13 B 2a 16 B 2a 4.18 .
14 B 2a 15 B 2a 4.18 .
14 B 2a 16 B 2a 3.55 .
15 B 2a 16 B 2a 3.16 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (12, 10, 8) 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-1224887
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: