Material:

FeNiMo3N

ID:

MMD-3546

Explore database:

Compounds with the same formula: FeNiMo3N (1 entry found)
Compounds with the same elements: Fe-Ni-Mo-N (3 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

cubic

Space group number

198

Hermann-Mauguin

P2_13

Hall

P 2ac 2ab 3

Point group

23

Structure data:

Normalized formula

FeNiMo3N

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

6.6532

b (Å)

6.6532

c (Å)

6.6532

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

294.511

Density (g/cm3)

9.390

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-216.4 meV/atom

Formation energy above hull

Phase diagram:


Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: FeNiMo3N

1 entry found

Compounds with the same elements: Fe-Ni-Mo-N

3 entries found

Ternary compounds in Fe-Ni-Mo system

1 entry found

Ternary compounds in Fe-Ni-N system

9 entries found

Ternary compounds in Fe-Mo-N system

2 entries found

Ternary compounds in Ni-Mo-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

8.58 μB/cell

Averaged magnetic moment

0.36 μB/atom

Magnetic polarization, Js = μ0Ms

0.34 T (= 270.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Kd-a

-0.06 MJ/m3 (= -0.12 meV/cell)

Magnetic easy axis

<111>

Magnetic hardness parameter, κ

0.83

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4a 0.178312 0.821688 0.321688 2.16 . .
2 Fe 4a 0.321688 0.178312 0.821688 2.16 . .
3 Fe 4a 0.821688 0.321688 0.178312 2.16 . .
4 Fe 4a 0.678312 0.678312 0.678312 2.16 . .
5 Ni 4a 0.565268 0.434732 0.934732 0.19 . .
6 Ni 4a 0.434732 0.934732 0.565268 0.19 . .
7 Ni 4a 0.934732 0.565268 0.434732 0.19 . .
8 Ni 4a 0.065268 0.065268 0.065268 0.19 . .
9 Mo 12b 0.802482 0.953308 0.371829 -0.04 . .
10 Mo 12b 0.697518 0.046692 0.871829 -0.04 . .
11 Mo 12b 0.197518 0.453308 0.128171 -0.04 . .
12 Mo 12b 0.302482 0.546692 0.628171 -0.04 . .
13 Mo 12b 0.953308 0.371829 0.802482 -0.04 . .
14 Mo 12b 0.046692 0.871829 0.697518 -0.04 . .
15 Mo 12b 0.453308 0.128171 0.197518 -0.04 . .
16 Mo 12b 0.546692 0.628171 0.302482 -0.04 . .
17 Mo 12b 0.371829 0.802482 0.953308 -0.04 . .
18 Mo 12b 0.871829 0.697518 0.046692 -0.04 . .
19 Mo 12b 0.128171 0.197518 0.453308 -0.04 . .
20 Mo 12b 0.628171 0.302482 0.546692 -0.04 . .
21 N 4a 0.874690 0.125310 0.625310 0.01 . .
22 N 4a 0.625310 0.874690 0.125310 0.01 . .
23 N 4a 0.125310 0.625310 0.874690 0.01 . .
24 N 4a 0.374690 0.374690 0.374690 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 Fe 4a 2 Fe 4a 4.20 .
1 Fe 4a 3 Fe 4a 4.20 .
1 Fe 4a 4 Fe 4a 4.20 .
1 Fe 4a 5 Ni 4a 4.46 .
1 Fe 4a 6 Ni 4a 2.47 .
1 Fe 4a 7 Ni 4a 2.47 .
1 Fe 4a 8 Ni 4a 2.47 .
1 Fe 4a 9 Mo 12b 2.67 .
1 Fe 4a 10 Mo 12b 4.63 .
1 Fe 4a 11 Mo 12b 2.77 .
1 Fe 4a 12 Mo 12b 2.86 .
1 Fe 4a 13 Mo 12b 4.63 .
1 Fe 4a 14 Mo 12b 2.67 .
1 Fe 4a 15 Mo 12b 2.86 .
1 Fe 4a 16 Mo 12b 2.77 .
1 Fe 4a 17 Mo 12b 2.77 .
1 Fe 4a 18 Mo 12b 2.86 .
1 Fe 4a 19 Mo 12b 2.67 .
1 Fe 4a 20 Mo 12b 4.63 .
1 Fe 4a 21 N 4a 3.50 .
1 Fe 4a 22 N 4a 3.27 .
1 Fe 4a 23 N 4a 3.27 .
1 Fe 4a 24 N 4a 3.27 .
2 Fe 4a 3 Fe 4a 4.20 .
2 Fe 4a 4 Fe 4a 4.20 .
2 Fe 4a 5 Ni 4a 2.47 .
2 Fe 4a 6 Ni 4a 2.47 .
2 Fe 4a 7 Ni 4a 4.46 .
2 Fe 4a 8 Ni 4a 2.47 .
2 Fe 4a 9 Mo 12b 4.63 .
2 Fe 4a 10 Mo 12b 2.67 .
2 Fe 4a 11 Mo 12b 2.86 .
2 Fe 4a 12 Mo 12b 2.77 .
2 Fe 4a 13 Mo 12b 2.77 .
2 Fe 4a 14 Mo 12b 2.86 .
2 Fe 4a 15 Mo 12b 2.67 .
2 Fe 4a 16 Mo 12b 4.63 .
2 Fe 4a 17 Mo 12b 2.67 .
2 Fe 4a 18 Mo 12b 4.63 .
2 Fe 4a 19 Mo 12b 2.77 .
2 Fe 4a 20 Mo 12b 2.86 .
2 Fe 4a 21 N 4a 3.27 .
2 Fe 4a 22 N 4a 3.50 .
2 Fe 4a 23 N 4a 3.27 .
2 Fe 4a 24 N 4a 3.27 .
3 Fe 4a 4 Fe 4a 4.20 .
3 Fe 4a 5 Ni 4a 2.47 .
3 Fe 4a 6 Ni 4a 4.46 .
3 Fe 4a 7 Ni 4a 2.47 .
3 Fe 4a 8 Ni 4a 2.47 .
3 Fe 4a 9 Mo 12b 2.77 .
3 Fe 4a 10 Mo 12b 2.86 .
3 Fe 4a 11 Mo 12b 2.67 .
3 Fe 4a 12 Mo 12b 4.63 .
3 Fe 4a 13 Mo 12b 2.67 .
3 Fe 4a 14 Mo 12b 4.63 .
3 Fe 4a 15 Mo 12b 2.77 .
3 Fe 4a 16 Mo 12b 2.86 .
3 Fe 4a 17 Mo 12b 4.63 .
3 Fe 4a 18 Mo 12b 2.67 .
3 Fe 4a 19 Mo 12b 2.86 .
3 Fe 4a 20 Mo 12b 2.77 .
3 Fe 4a 21 N 4a 3.27 .
3 Fe 4a 22 N 4a 3.27 .
3 Fe 4a 23 N 4a 3.50 .
3 Fe 4a 24 N 4a 3.27 .
4 Fe 4a 5 Ni 4a 2.47 .
4 Fe 4a 6 Ni 4a 2.47 .
4 Fe 4a 7 Ni 4a 2.47 .
4 Fe 4a 8 Ni 4a 4.46 .
4 Fe 4a 9 Mo 12b 2.86 .
4 Fe 4a 10 Mo 12b 2.77 .
4 Fe 4a 11 Mo 12b 4.63 .
4 Fe 4a 12 Mo 12b 2.67 .
4 Fe 4a 13 Mo 12b 2.86 .
4 Fe 4a 14 Mo 12b 2.77 .
4 Fe 4a 15 Mo 12b 4.63 .
4 Fe 4a 16 Mo 12b 2.67 .
4 Fe 4a 17 Mo 12b 2.86 .
4 Fe 4a 18 Mo 12b 2.77 .
4 Fe 4a 19 Mo 12b 4.63 .
4 Fe 4a 20 Mo 12b 2.67 .
4 Fe 4a 21 N 4a 3.27 .
4 Fe 4a 22 N 4a 3.27 .
4 Fe 4a 23 N 4a 3.27 .
4 Fe 4a 24 N 4a 3.50 .
5 Ni 4a 6 Ni 4a 4.23 .
5 Ni 4a 7 Ni 4a 4.23 .
5 Ni 4a 8 Ni 4a 4.23 .
5 Ni 4a 9 Mo 12b 4.61 .
5 Ni 4a 10 Mo 12b 2.76 .
5 Ni 4a 11 Mo 12b 2.77 .
5 Ni 4a 12 Mo 12b 2.79 .
5 Ni 4a 13 Mo 12b 2.76 .
5 Ni 4a 14 Mo 12b 4.61 .
5 Ni 4a 15 Mo 12b 2.79 .
5 Ni 4a 16 Mo 12b 2.77 .
5 Ni 4a 17 Mo 12b 2.77 .
5 Ni 4a 18 Mo 12b 2.79 .
5 Ni 4a 19 Mo 12b 4.61 .
5 Ni 4a 20 Mo 12b 2.76 .
5 Ni 4a 21 N 4a 3.57 .
5 Ni 4a 22 N 4a 3.21 .
5 Ni 4a 23 N 4a 3.21 .
5 Ni 4a 24 N 4a 3.21 .
6 Ni 4a 7 Ni 4a 4.23 .
6 Ni 4a 8 Ni 4a 4.23 .
6 Ni 4a 9 Mo 12b 2.77 .
6 Ni 4a 10 Mo 12b 2.79 .
6 Ni 4a 11 Mo 12b 4.61 .
6 Ni 4a 12 Mo 12b 2.76 .
6 Ni 4a 13 Mo 12b 4.61 .
6 Ni 4a 14 Mo 12b 2.76 .
6 Ni 4a 15 Mo 12b 2.77 .
6 Ni 4a 16 Mo 12b 2.79 .
6 Ni 4a 17 Mo 12b 2.76 .
6 Ni 4a 18 Mo 12b 4.61 .
6 Ni 4a 19 Mo 12b 2.79 .
6 Ni 4a 20 Mo 12b 2.77 .
6 Ni 4a 21 N 4a 3.21 .
6 Ni 4a 22 N 4a 3.21 .
6 Ni 4a 23 N 4a 3.57 .
6 Ni 4a 24 N 4a 3.21 .
7 Ni 4a 8 Ni 4a 4.23 .
7 Ni 4a 9 Mo 12b 2.76 .
7 Ni 4a 10 Mo 12b 4.61 .
7 Ni 4a 11 Mo 12b 2.79 .
7 Ni 4a 12 Mo 12b 2.77 .
7 Ni 4a 13 Mo 12b 2.77 .
7 Ni 4a 14 Mo 12b 2.79 .
7 Ni 4a 15 Mo 12b 4.61 .
7 Ni 4a 16 Mo 12b 2.76 .
7 Ni 4a 17 Mo 12b 4.61 .
7 Ni 4a 18 Mo 12b 2.76 .
7 Ni 4a 19 Mo 12b 2.77 .
7 Ni 4a 20 Mo 12b 2.79 .
7 Ni 4a 21 N 4a 3.21 .
7 Ni 4a 22 N 4a 3.57 .
7 Ni 4a 23 N 4a 3.21 .
7 Ni 4a 24 N 4a 3.21 .
8 Ni 4a 9 Mo 12b 2.79 .
8 Ni 4a 10 Mo 12b 2.77 .
8 Ni 4a 11 Mo 12b 2.76 .
8 Ni 4a 12 Mo 12b 4.61 .
8 Ni 4a 13 Mo 12b 2.79 .
8 Ni 4a 14 Mo 12b 2.77 .
8 Ni 4a 15 Mo 12b 2.76 .
8 Ni 4a 16 Mo 12b 4.61 .
8 Ni 4a 17 Mo 12b 2.79 .
8 Ni 4a 18 Mo 12b 2.77 .
8 Ni 4a 19 Mo 12b 2.76 .
8 Ni 4a 20 Mo 12b 4.61 .
8 Ni 4a 21 N 4a 3.21 .
8 Ni 4a 22 N 4a 3.21 .
8 Ni 4a 23 N 4a 3.21 .
8 Ni 4a 24 N 4a 3.57 .
9 Mo 12b 10 Mo 12b 3.46 .
9 Mo 12b 11 Mo 12b 4.54 .
9 Mo 12b 12 Mo 12b 4.61 .
9 Mo 12b 13 Mo 12b 4.12 .
9 Mo 12b 14 Mo 12b 2.76 .
9 Mo 12b 15 Mo 12b 2.85 .
9 Mo 12b 16 Mo 12b 2.79 .
9 Mo 12b 17 Mo 12b 4.12 .
9 Mo 12b 18 Mo 12b 2.79 .
9 Mo 12b 19 Mo 12b 2.76 .
9 Mo 12b 20 Mo 12b 2.85 .
9 Mo 12b 21 N 4a 2.09 .
9 Mo 12b 22 N 4a 2.09 .
9 Mo 12b 23 N 4a 4.51 .
9 Mo 12b 24 N 4a 4.00 .
10 Mo 12b 11 Mo 12b 4.61 .
10 Mo 12b 12 Mo 12b 4.54 .
10 Mo 12b 13 Mo 12b 2.79 .
10 Mo 12b 14 Mo 12b 2.85 .
10 Mo 12b 15 Mo 12b 2.76 .
10 Mo 12b 16 Mo 12b 4.12 .
10 Mo 12b 17 Mo 12b 2.76 .
10 Mo 12b 18 Mo 12b 2.85 .
10 Mo 12b 19 Mo 12b 4.12 .
10 Mo 12b 20 Mo 12b 2.79 .
10 Mo 12b 21 N 4a 2.09 .
10 Mo 12b 22 N 4a 2.09 .
10 Mo 12b 23 N 4a 4.00 .
10 Mo 12b 24 N 4a 4.51 .
11 Mo 12b 12 Mo 12b 3.46 .
11 Mo 12b 13 Mo 12b 2.76 .
11 Mo 12b 14 Mo 12b 4.12 .
11 Mo 12b 15 Mo 12b 2.79 .
11 Mo 12b 16 Mo 12b 2.85 .
11 Mo 12b 17 Mo 12b 2.85 .
11 Mo 12b 18 Mo 12b 2.76 .
11 Mo 12b 19 Mo 12b 2.79 .
11 Mo 12b 20 Mo 12b 4.12 .
11 Mo 12b 21 N 4a 4.51 .
11 Mo 12b 22 N 4a 4.00 .
11 Mo 12b 23 N 4a 2.09 .
11 Mo 12b 24 N 4a 2.09 .
12 Mo 12b 13 Mo 12b 2.85 .
12 Mo 12b 14 Mo 12b 2.79 .
12 Mo 12b 15 Mo 12b 4.12 .
12 Mo 12b 16 Mo 12b 2.76 .
12 Mo 12b 17 Mo 12b 2.79 .
12 Mo 12b 18 Mo 12b 4.12 .
12 Mo 12b 19 Mo 12b 2.85 .
12 Mo 12b 20 Mo 12b 2.76 .
12 Mo 12b 21 N 4a 4.00 .
12 Mo 12b 22 N 4a 4.51 .
12 Mo 12b 23 N 4a 2.09 .
12 Mo 12b 24 N 4a 2.09 .
13 Mo 12b 14 Mo 12b 3.46 .
13 Mo 12b 15 Mo 12b 4.54 .
13 Mo 12b 16 Mo 12b 4.61 .
13 Mo 12b 17 Mo 12b 4.12 .
13 Mo 12b 18 Mo 12b 2.76 .
13 Mo 12b 19 Mo 12b 2.85 .
13 Mo 12b 20 Mo 12b 2.79 .
13 Mo 12b 21 N 4a 2.09 .
13 Mo 12b 22 N 4a 4.51 .
13 Mo 12b 23 N 4a 2.09 .
13 Mo 12b 24 N 4a 4.00 .
14 Mo 12b 15 Mo 12b 4.61 .
14 Mo 12b 16 Mo 12b 4.54 .
14 Mo 12b 17 Mo 12b 2.79 .
14 Mo 12b 18 Mo 12b 2.85 .
14 Mo 12b 19 Mo 12b 2.76 .
14 Mo 12b 20 Mo 12b 4.12 .
14 Mo 12b 21 N 4a 2.09 .
14 Mo 12b 22 N 4a 4.00 .
14 Mo 12b 23 N 4a 2.09 .
14 Mo 12b 24 N 4a 4.51 .
15 Mo 12b 16 Mo 12b 3.46 .
15 Mo 12b 17 Mo 12b 2.76 .
15 Mo 12b 18 Mo 12b 4.12 .
15 Mo 12b 19 Mo 12b 2.79 .
15 Mo 12b 20 Mo 12b 2.85 .
15 Mo 12b 21 N 4a 4.00 .
15 Mo 12b 22 N 4a 2.09 .
15 Mo 12b 23 N 4a 4.51 .
15 Mo 12b 24 N 4a 2.09 .
16 Mo 12b 17 Mo 12b 2.85 .
16 Mo 12b 18 Mo 12b 2.79 .
16 Mo 12b 19 Mo 12b 4.12 .
16 Mo 12b 20 Mo 12b 2.76 .
16 Mo 12b 21 N 4a 4.51 .
16 Mo 12b 22 N 4a 2.09 .
16 Mo 12b 23 N 4a 4.00 .
16 Mo 12b 24 N 4a 2.09 .
17 Mo 12b 18 Mo 12b 3.46 .
17 Mo 12b 19 Mo 12b 4.54 .
17 Mo 12b 20 Mo 12b 4.61 .
17 Mo 12b 21 N 4a 4.51 .
17 Mo 12b 22 N 4a 2.09 .
17 Mo 12b 23 N 4a 2.09 .
17 Mo 12b 24 N 4a 4.00 .
18 Mo 12b 19 Mo 12b 4.61 .
18 Mo 12b 20 Mo 12b 4.54 .
18 Mo 12b 21 N 4a 4.00 .
18 Mo 12b 22 N 4a 2.09 .
18 Mo 12b 23 N 4a 2.09 .
18 Mo 12b 24 N 4a 4.51 .
19 Mo 12b 20 Mo 12b 3.46 .
19 Mo 12b 21 N 4a 2.09 .
19 Mo 12b 22 N 4a 4.51 .
19 Mo 12b 23 N 4a 4.00 .
19 Mo 12b 24 N 4a 2.09 .
20 Mo 12b 21 N 4a 2.09 .
20 Mo 12b 22 N 4a 4.00 .
20 Mo 12b 23 N 4a 4.51 .
20 Mo 12b 24 N 4a 2.09 .
21 N 4a 22 N 4a 4.07 .
21 N 4a 23 N 4a 4.07 .
21 N 4a 24 N 4a 4.07 .
22 N 4a 23 N 4a 4.07 .
22 N 4a 24 N 4a 4.07 .
23 N 4a 24 N 4a 4.07 .
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) = (8, 8, 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-1225097
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