Material:

Fe(NiAs)2

ID:

MMD-2597

Explore database:

Compounds with the same formula: Fe(NiAs)2 (1 entry found)
Compounds with the same elements: Fe-Ni-As (5 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

44

Hermann-Mauguin

Imm2

Hall

I 2 -2

Point group

mm2

Structure data:

Normalized formula

Fe(NiAs)2

The number of formula units per unit cell

6

The total number of atoms per unit cell

30

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

6.9419

b (Å)

10.4450

c (Å)

6.0370

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

437.730

Density (g/cm3)

7.354

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-128.6 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: Fe(NiAs)2

1 entry found

Compounds with the same elements: Fe-Ni-As

5 entries found

Binary compounds in Fe-Ni system

17 entries found

Binary compounds in Fe-As system

4 entries found

Binary compounds in Ni-As system

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

8.89 μB/cell

Averaged magnetic moment

0.30 μB/atom

Magnetic polarization, Js = μ0Ms

0.24 T (= 191.0 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 Fe 2b 0.353361 0.000000 0.500000 1.61 . .
2 Fe 2b 0.448641 0.000000 0.792596 1.83 . .
3 Fe 4c 0.948641 0.500000 0.707404 1.83 . .
4 Fe 4c 0.853361 0.500000 0.000000 1.61 . .
5 Fe 4c 0.948641 0.500000 0.292596 1.83 . .
6 Fe 4c 0.448641 0.000000 0.207404 1.83 . .
7 Ni 4d 0.004594 0.247508 0.500000 -0.09 . .
8 Ni 4d 0.004594 0.752492 0.500000 -0.09 . .
9 Ni 4d 0.622016 0.750278 0.627240 -0.06 . .
10 Ni 4d 0.622016 0.249722 0.627240 -0.06 . .
11 Ni 8e 0.122016 0.250278 0.872760 -0.06 . .
12 Ni 8e 0.122016 0.749722 0.872760 -0.06 . .
13 Ni 8e 0.504594 0.747508 0.000000 -0.09 . .
14 Ni 8e 0.504594 0.252492 0.000000 -0.09 . .
15 Ni 8e 0.122016 0.250278 0.127240 -0.06 . .
16 Ni 8e 0.122016 0.749722 0.127240 -0.06 . .
17 Ni 8e 0.622016 0.750278 0.372760 -0.06 . .
18 Ni 8e 0.622016 0.249722 0.372760 -0.06 . .
19 As 2a 0.749552 0.500000 0.500000 -0.03 . .
20 As 2a 0.754573 0.000000 0.500000 -0.01 . .
21 As 2b 0.249446 0.750068 0.666268 -0.03 . .
22 As 2b 0.249446 0.249932 0.666268 -0.03 . .
23 As 8e 0.749446 0.250068 0.833732 -0.03 . .
24 As 8e 0.749446 0.749932 0.833732 -0.03 . .
25 As 8e 0.249552 0.000000 0.000000 -0.03 . .
26 As 8e 0.254573 0.500000 0.000000 -0.01 . .
27 As 8e 0.749446 0.250068 0.166268 -0.03 . .
28 As 8e 0.749446 0.749932 0.166268 -0.03 . .
29 As 8e 0.249446 0.750068 0.333732 -0.03 . .
30 As 8e 0.249446 0.249932 0.333732 -0.03 . .
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 2b 2 Fe 2b 1.89 .
1 Fe 2b 3 Fe 4c 6.06 .
1 Fe 2b 4 Fe 4c 6.96 .
1 Fe 2b 5 Fe 4c 6.06 .
1 Fe 2b 6 Fe 4c 1.89 .
1 Fe 2b 7 Ni 4d 3.54 .
1 Fe 2b 8 Ni 4d 3.54 .
1 Fe 2b 9 Ni 4d 3.30 .
1 Fe 2b 10 Ni 4d 3.30 .
1 Fe 2b 11 Ni 8e 3.80 .
1 Fe 2b 12 Ni 8e 3.80 .
1 Fe 2b 13 Ni 8e 4.14 .
1 Fe 2b 14 Ni 8e 4.14 .
1 Fe 2b 15 Ni 8e 3.80 .
1 Fe 2b 16 Ni 8e 3.80 .
1 Fe 2b 17 Ni 8e 3.30 .
1 Fe 2b 18 Ni 8e 3.30 .
1 Fe 2b 19 As 2a 5.90 .
1 Fe 2b 20 As 2a 2.79 .
1 Fe 2b 21 As 2b 2.89 .
1 Fe 2b 22 As 2b 2.89 .
1 Fe 2b 23 As 8e 4.29 .
1 Fe 2b 24 As 8e 4.29 .
1 Fe 2b 25 As 8e 3.10 .
1 Fe 2b 26 As 8e 6.07 .
1 Fe 2b 27 As 8e 4.29 .
1 Fe 2b 28 As 8e 4.29 .
1 Fe 2b 29 As 8e 2.89 .
1 Fe 2b 30 As 8e 2.89 .
2 Fe 2b 3 Fe 4c 6.29 .
2 Fe 2b 4 Fe 4c 6.06 .
2 Fe 2b 5 Fe 4c 6.96 .
2 Fe 2b 6 Fe 4c 2.50 .
2 Fe 2b 7 Ni 4d 4.39 .
2 Fe 2b 8 Ni 4d 4.39 .
2 Fe 2b 9 Ni 4d 3.04 .
2 Fe 2b 10 Ni 4d 3.04 .
2 Fe 2b 11 Ni 8e 3.49 .
2 Fe 2b 12 Ni 8e 3.49 .
2 Fe 2b 13 Ni 8e 2.95 .
2 Fe 2b 14 Ni 8e 2.95 .
2 Fe 2b 15 Ni 8e 4.01 .
2 Fe 2b 16 Ni 8e 4.01 .
2 Fe 2b 17 Ni 8e 3.83 .
2 Fe 2b 18 Ni 8e 3.83 .
2 Fe 2b 19 As 2a 5.90 .
2 Fe 2b 20 As 2a 2.76 .
2 Fe 2b 21 As 2b 3.05 .
2 Fe 2b 22 As 2b 3.05 .
2 Fe 2b 23 As 8e 3.35 .
2 Fe 2b 24 As 8e 3.35 .
2 Fe 2b 25 As 8e 1.86 .
2 Fe 2b 26 As 8e 5.54 .
2 Fe 2b 27 As 8e 4.03 .
2 Fe 2b 28 As 8e 4.03 .
2 Fe 2b 29 As 8e 4.05 .
2 Fe 2b 30 As 8e 4.05 .
3 Fe 4c 4 Fe 4c 1.89 .
3 Fe 4c 5 Fe 4c 2.50 .
3 Fe 4c 6 Fe 4c 6.96 .
3 Fe 4c 7 Ni 4d 2.95 .
3 Fe 4c 8 Ni 4d 2.95 .
3 Fe 4c 9 Ni 4d 3.49 .
3 Fe 4c 10 Ni 4d 3.49 .
3 Fe 4c 11 Ni 8e 3.04 .
3 Fe 4c 12 Ni 8e 3.04 .
3 Fe 4c 13 Ni 8e 4.39 .
3 Fe 4c 14 Ni 8e 4.39 .
3 Fe 4c 15 Ni 8e 3.83 .
3 Fe 4c 16 Ni 8e 3.83 .
3 Fe 4c 17 Ni 8e 4.01 .
3 Fe 4c 18 Ni 8e 4.01 .
3 Fe 4c 19 As 2a 1.86 .
3 Fe 4c 20 As 2a 5.54 .
3 Fe 4c 21 As 2b 3.35 .
3 Fe 4c 22 As 2b 3.35 .
3 Fe 4c 23 As 8e 3.05 .
3 Fe 4c 24 As 8e 3.05 .
3 Fe 4c 25 As 8e 5.90 .
3 Fe 4c 26 As 8e 2.76 .
3 Fe 4c 27 As 8e 4.05 .
3 Fe 4c 28 As 8e 4.05 .
3 Fe 4c 29 As 8e 4.03 .
3 Fe 4c 30 As 8e 4.03 .
4 Fe 4c 5 Fe 4c 1.89 .
4 Fe 4c 6 Fe 4c 6.06 .
4 Fe 4c 7 Ni 4d 4.14 .
4 Fe 4c 8 Ni 4d 4.14 .
4 Fe 4c 9 Ni 4d 3.80 .
4 Fe 4c 10 Ni 4d 3.80 .
4 Fe 4c 11 Ni 8e 3.30 .
4 Fe 4c 12 Ni 8e 3.30 .
4 Fe 4c 13 Ni 8e 3.54 .
4 Fe 4c 14 Ni 8e 3.54 .
4 Fe 4c 15 Ni 8e 3.30 .
4 Fe 4c 16 Ni 8e 3.30 .
4 Fe 4c 17 Ni 8e 3.80 .
4 Fe 4c 18 Ni 8e 3.80 .
4 Fe 4c 19 As 2a 3.10 .
4 Fe 4c 20 As 2a 6.07 .
4 Fe 4c 21 As 2b 4.29 .
4 Fe 4c 22 As 2b 4.29 .
4 Fe 4c 23 As 8e 2.89 .
4 Fe 4c 24 As 8e 2.89 .
4 Fe 4c 25 As 8e 5.90 .
4 Fe 4c 26 As 8e 2.79 .
4 Fe 4c 27 As 8e 2.89 .
4 Fe 4c 28 As 8e 2.89 .
4 Fe 4c 29 As 8e 4.29 .
4 Fe 4c 30 As 8e 4.29 .
5 Fe 4c 6 Fe 4c 6.29 .
5 Fe 4c 7 Ni 4d 2.95 .
5 Fe 4c 8 Ni 4d 2.95 .
5 Fe 4c 9 Ni 4d 4.01 .
5 Fe 4c 10 Ni 4d 4.01 .
5 Fe 4c 11 Ni 8e 3.83 .
5 Fe 4c 12 Ni 8e 3.83 .
5 Fe 4c 13 Ni 8e 4.39 .
5 Fe 4c 14 Ni 8e 4.39 .
5 Fe 4c 15 Ni 8e 3.04 .
5 Fe 4c 16 Ni 8e 3.04 .
5 Fe 4c 17 Ni 8e 3.49 .
5 Fe 4c 18 Ni 8e 3.49 .
5 Fe 4c 19 As 2a 1.86 .
5 Fe 4c 20 As 2a 5.54 .
5 Fe 4c 21 As 2b 4.03 .
5 Fe 4c 22 As 2b 4.03 .
5 Fe 4c 23 As 8e 4.05 .
5 Fe 4c 24 As 8e 4.05 .
5 Fe 4c 25 As 8e 5.90 .
5 Fe 4c 26 As 8e 2.76 .
5 Fe 4c 27 As 8e 3.05 .
5 Fe 4c 28 As 8e 3.05 .
5 Fe 4c 29 As 8e 3.35 .
5 Fe 4c 30 As 8e 3.35 .
6 Fe 4c 7 Ni 4d 4.39 .
6 Fe 4c 8 Ni 4d 4.39 .
6 Fe 4c 9 Ni 4d 3.83 .
6 Fe 4c 10 Ni 4d 3.83 .
6 Fe 4c 11 Ni 8e 4.01 .
6 Fe 4c 12 Ni 8e 4.01 .
6 Fe 4c 13 Ni 8e 2.95 .
6 Fe 4c 14 Ni 8e 2.95 .
6 Fe 4c 15 Ni 8e 3.49 .
6 Fe 4c 16 Ni 8e 3.49 .
6 Fe 4c 17 Ni 8e 3.04 .
6 Fe 4c 18 Ni 8e 3.04 .
6 Fe 4c 19 As 2a 5.90 .
6 Fe 4c 20 As 2a 2.76 .
6 Fe 4c 21 As 2b 4.05 .
6 Fe 4c 22 As 2b 4.05 .
6 Fe 4c 23 As 8e 4.03 .
6 Fe 4c 24 As 8e 4.03 .
6 Fe 4c 25 As 8e 1.86 .
6 Fe 4c 26 As 8e 5.54 .
6 Fe 4c 27 As 8e 3.35 .
6 Fe 4c 28 As 8e 3.35 .
6 Fe 4c 29 As 8e 3.05 .
6 Fe 4c 30 As 8e 3.05 .
7 Ni 4d 8 Ni 4d 5.17 .
7 Ni 4d 9 Ni 4d 5.88 .
7 Ni 4d 10 Ni 4d 2.76 .
7 Ni 4d 11 Ni 8e 2.39 .
7 Ni 4d 12 Ni 8e 5.72 .
7 Ni 4d 13 Ni 8e 6.96 .
7 Ni 4d 14 Ni 8e 4.60 .
7 Ni 4d 15 Ni 8e 2.39 .
7 Ni 4d 16 Ni 8e 5.72 .
7 Ni 4d 17 Ni 8e 5.88 .
7 Ni 4d 18 Ni 8e 2.76 .
7 Ni 4d 19 As 2a 3.18 .
7 Ni 4d 20 As 2a 3.11 .
7 Ni 4d 21 As 2b 5.56 .
7 Ni 4d 22 As 2b 1.97 .
7 Ni 4d 23 As 8e 2.68 .
7 Ni 4d 24 As 8e 5.85 .
7 Ni 4d 25 As 8e 4.32 .
7 Ni 4d 26 As 8e 4.37 .
7 Ni 4d 27 As 8e 2.68 .
7 Ni 4d 28 As 8e 5.85 .
7 Ni 4d 29 As 8e 5.56 .
7 Ni 4d 30 As 8e 1.97 .
8 Ni 4d 9 Ni 4d 2.76 .
8 Ni 4d 10 Ni 4d 5.88 .
8 Ni 4d 11 Ni 8e 5.72 .
8 Ni 4d 12 Ni 8e 2.39 .
8 Ni 4d 13 Ni 8e 4.60 .
8 Ni 4d 14 Ni 8e 6.96 .
8 Ni 4d 15 Ni 8e 5.72 .
8 Ni 4d 16 Ni 8e 2.39 .
8 Ni 4d 17 Ni 8e 2.76 .
8 Ni 4d 18 Ni 8e 5.88 .
8 Ni 4d 19 As 2a 3.18 .
8 Ni 4d 20 As 2a 3.11 .
8 Ni 4d 21 As 2b 1.97 .
8 Ni 4d 22 As 2b 5.56 .
8 Ni 4d 23 As 8e 5.85 .
8 Ni 4d 24 As 8e 2.68 .
8 Ni 4d 25 As 8e 4.32 .
8 Ni 4d 26 As 8e 4.37 .
8 Ni 4d 27 As 8e 5.85 .
8 Ni 4d 28 As 8e 2.68 .
8 Ni 4d 29 As 8e 1.97 .
8 Ni 4d 30 As 8e 5.56 .
9 Ni 4d 10 Ni 4d 5.22 .
9 Ni 4d 11 Ni 8e 6.44 .
9 Ni 4d 12 Ni 8e 3.77 .
9 Ni 4d 13 Ni 8e 2.39 .
9 Ni 4d 14 Ni 8e 5.72 .
9 Ni 4d 15 Ni 8e 6.96 .
9 Ni 4d 16 Ni 8e 4.60 .
9 Ni 4d 17 Ni 8e 1.54 .
9 Ni 4d 18 Ni 8e 5.44 .
9 Ni 4d 19 As 2a 2.86 .
9 Ni 4d 20 As 2a 2.87 .
9 Ni 4d 21 As 2b 2.60 .
9 Ni 4d 22 As 2b 5.83 .
9 Ni 4d 23 As 8e 5.44 .
9 Ni 4d 24 As 8e 1.53 .
9 Ni 4d 25 As 8e 4.31 .
9 Ni 4d 26 As 8e 4.29 .
9 Ni 4d 27 As 8e 5.98 .
9 Ni 4d 28 As 8e 2.92 .
9 Ni 4d 29 As 8e 3.14 .
9 Ni 4d 30 As 8e 6.09 .
10 Ni 4d 11 Ni 8e 3.77 .
10 Ni 4d 12 Ni 8e 6.44 .
10 Ni 4d 13 Ni 8e 5.72 .
10 Ni 4d 14 Ni 8e 2.39 .
10 Ni 4d 15 Ni 8e 4.60 .
10 Ni 4d 16 Ni 8e 6.96 .
10 Ni 4d 17 Ni 8e 5.44 .
10 Ni 4d 18 Ni 8e 1.54 .
10 Ni 4d 19 As 2a 2.86 .
10 Ni 4d 20 As 2a 2.87 .
10 Ni 4d 21 As 2b 5.83 .
10 Ni 4d 22 As 2b 2.60 .
10 Ni 4d 23 As 8e 1.53 .
10 Ni 4d 24 As 8e 5.44 .
10 Ni 4d 25 As 8e 4.31 .
10 Ni 4d 26 As 8e 4.29 .
10 Ni 4d 27 As 8e 2.92 .
10 Ni 4d 28 As 8e 5.98 .
10 Ni 4d 29 As 8e 6.09 .
10 Ni 4d 30 As 8e 3.14 .
11 Ni 8e 12 Ni 8e 5.22 .
11 Ni 8e 13 Ni 8e 5.88 .
11 Ni 8e 14 Ni 8e 2.76 .
11 Ni 8e 15 Ni 8e 1.54 .
11 Ni 8e 16 Ni 8e 5.44 .
11 Ni 8e 17 Ni 8e 6.96 .
11 Ni 8e 18 Ni 8e 4.60 .
11 Ni 8e 19 As 2a 4.31 .
11 Ni 8e 20 As 2a 4.29 .
11 Ni 8e 21 As 2b 5.44 .
11 Ni 8e 22 As 2b 1.53 .
11 Ni 8e 23 As 8e 2.60 .
11 Ni 8e 24 As 8e 5.83 .
11 Ni 8e 25 As 8e 2.86 .
11 Ni 8e 26 As 8e 2.87 .
11 Ni 8e 27 As 8e 3.14 .
11 Ni 8e 28 As 8e 6.09 .
11 Ni 8e 29 As 8e 5.98 .
11 Ni 8e 30 As 8e 2.92 .
12 Ni 8e 13 Ni 8e 2.76 .
12 Ni 8e 14 Ni 8e 5.88 .
12 Ni 8e 15 Ni 8e 5.44 .
12 Ni 8e 16 Ni 8e 1.54 .
12 Ni 8e 17 Ni 8e 4.60 .
12 Ni 8e 18 Ni 8e 6.96 .
12 Ni 8e 19 As 2a 4.31 .
12 Ni 8e 20 As 2a 4.29 .
12 Ni 8e 21 As 2b 1.53 .
12 Ni 8e 22 As 2b 5.44 .
12 Ni 8e 23 As 8e 5.83 .
12 Ni 8e 24 As 8e 2.60 .
12 Ni 8e 25 As 8e 2.86 .
12 Ni 8e 26 As 8e 2.87 .
12 Ni 8e 27 As 8e 6.09 .
12 Ni 8e 28 As 8e 3.14 .
12 Ni 8e 29 As 8e 2.92 .
12 Ni 8e 30 As 8e 5.98 .
13 Ni 8e 14 Ni 8e 5.17 .
13 Ni 8e 15 Ni 8e 5.88 .
13 Ni 8e 16 Ni 8e 2.76 .
13 Ni 8e 17 Ni 8e 2.39 .
13 Ni 8e 18 Ni 8e 5.72 .
13 Ni 8e 19 As 2a 4.32 .
13 Ni 8e 20 As 2a 4.37 .
13 Ni 8e 21 As 2b 2.68 .
13 Ni 8e 22 As 2b 5.85 .
13 Ni 8e 23 As 8e 5.56 .
13 Ni 8e 24 As 8e 1.97 .
13 Ni 8e 25 As 8e 3.18 .
13 Ni 8e 26 As 8e 3.11 .
13 Ni 8e 27 As 8e 5.56 .
13 Ni 8e 28 As 8e 1.97 .
13 Ni 8e 29 As 8e 2.68 .
13 Ni 8e 30 As 8e 5.85 .
14 Ni 8e 15 Ni 8e 2.76 .
14 Ni 8e 16 Ni 8e 5.88 .
14 Ni 8e 17 Ni 8e 5.72 .
14 Ni 8e 18 Ni 8e 2.39 .
14 Ni 8e 19 As 2a 4.32 .
14 Ni 8e 20 As 2a 4.37 .
14 Ni 8e 21 As 2b 5.85 .
14 Ni 8e 22 As 2b 2.68 .
14 Ni 8e 23 As 8e 1.97 .
14 Ni 8e 24 As 8e 5.56 .
14 Ni 8e 25 As 8e 3.18 .
14 Ni 8e 26 As 8e 3.11 .
14 Ni 8e 27 As 8e 1.97 .
14 Ni 8e 28 As 8e 5.56 .
14 Ni 8e 29 As 8e 5.85 .
14 Ni 8e 30 As 8e 2.68 .
15 Ni 8e 16 Ni 8e 5.22 .
15 Ni 8e 17 Ni 8e 6.44 .
15 Ni 8e 18 Ni 8e 3.77 .
15 Ni 8e 19 As 2a 4.31 .
15 Ni 8e 20 As 2a 4.29 .
15 Ni 8e 21 As 2b 5.98 .
15 Ni 8e 22 As 2b 2.92 .
15 Ni 8e 23 As 8e 3.14 .
15 Ni 8e 24 As 8e 6.09 .
15 Ni 8e 25 As 8e 2.86 .
15 Ni 8e 26 As 8e 2.87 .
15 Ni 8e 27 As 8e 2.60 .
15 Ni 8e 28 As 8e 5.83 .
15 Ni 8e 29 As 8e 5.44 .
15 Ni 8e 30 As 8e 1.53 .
16 Ni 8e 17 Ni 8e 3.77 .
16 Ni 8e 18 Ni 8e 6.44 .
16 Ni 8e 19 As 2a 4.31 .
16 Ni 8e 20 As 2a 4.29 .
16 Ni 8e 21 As 2b 2.92 .
16 Ni 8e 22 As 2b 5.98 .
16 Ni 8e 23 As 8e 6.09 .
16 Ni 8e 24 As 8e 3.14 .
16 Ni 8e 25 As 8e 2.86 .
16 Ni 8e 26 As 8e 2.87 .
16 Ni 8e 27 As 8e 5.83 .
16 Ni 8e 28 As 8e 2.60 .
16 Ni 8e 29 As 8e 1.53 .
16 Ni 8e 30 As 8e 5.44 .
17 Ni 8e 18 Ni 8e 5.22 .
17 Ni 8e 19 As 2a 2.86 .
17 Ni 8e 20 As 2a 2.87 .
17 Ni 8e 21 As 2b 3.14 .
17 Ni 8e 22 As 2b 6.09 .
17 Ni 8e 23 As 8e 5.98 .
17 Ni 8e 24 As 8e 2.92 .
17 Ni 8e 25 As 8e 4.31 .
17 Ni 8e 26 As 8e 4.29 .
17 Ni 8e 27 As 8e 5.44 .
17 Ni 8e 28 As 8e 1.53 .
17 Ni 8e 29 As 8e 2.60 .
17 Ni 8e 30 As 8e 5.83 .
18 Ni 8e 19 As 2a 2.86 .
18 Ni 8e 20 As 2a 2.87 .
18 Ni 8e 21 As 2b 6.09 .
18 Ni 8e 22 As 2b 3.14 .
18 Ni 8e 23 As 8e 2.92 .
18 Ni 8e 24 As 8e 5.98 .
18 Ni 8e 25 As 8e 4.31 .
18 Ni 8e 26 As 8e 4.29 .
18 Ni 8e 27 As 8e 1.53 .
18 Ni 8e 28 As 8e 5.44 .
18 Ni 8e 29 As 8e 5.83 .
18 Ni 8e 30 As 8e 2.60 .
19 As 2a 20 As 2a 5.22 .
19 As 2a 21 As 2b 4.46 .
19 As 2a 22 As 2b 4.46 .
19 As 2a 23 As 8e 3.30 .
19 As 2a 24 As 8e 3.30 .
19 As 2a 25 As 8e 6.96 .
19 As 2a 26 As 8e 4.57 .
19 As 2a 27 As 8e 3.30 .
19 As 2a 28 As 8e 3.30 .
19 As 2a 29 As 8e 4.46 .
19 As 2a 30 As 8e 4.46 .
20 As 2a 21 As 2b 4.43 .
20 As 2a 22 As 2b 4.43 .
20 As 2a 23 As 8e 3.30 .
20 As 2a 24 As 8e 3.30 .
20 As 2a 25 As 8e 4.57 .
20 As 2a 26 As 8e 6.96 .
20 As 2a 27 As 8e 3.30 .
20 As 2a 28 As 8e 3.30 .
20 As 2a 29 As 8e 4.43 .
20 As 2a 30 As 8e 4.43 .
21 As 2b 22 As 2b 5.22 .
21 As 2b 23 As 8e 6.35 .
21 As 2b 24 As 8e 3.62 .
21 As 2b 25 As 8e 3.30 .
21 As 2b 26 As 8e 3.30 .
21 As 2b 27 As 8e 6.96 .
21 As 2b 28 As 8e 4.60 .
21 As 2b 29 As 8e 2.01 .
21 As 2b 30 As 8e 5.59 .
22 As 2b 23 As 8e 3.62 .
22 As 2b 24 As 8e 6.35 .
22 As 2b 25 As 8e 3.30 .
22 As 2b 26 As 8e 3.30 .
22 As 2b 27 As 8e 4.60 .
22 As 2b 28 As 8e 6.96 .
22 As 2b 29 As 8e 5.59 .
22 As 2b 30 As 8e 2.01 .
23 As 8e 24 As 8e 5.22 .
23 As 8e 25 As 8e 4.46 .
23 As 8e 26 As 8e 4.43 .
23 As 8e 27 As 8e 2.01 .
23 As 8e 28 As 8e 5.59 .
23 As 8e 29 As 8e 6.96 .
23 As 8e 30 As 8e 4.60 .
24 As 8e 25 As 8e 4.46 .
24 As 8e 26 As 8e 4.43 .
24 As 8e 27 As 8e 5.59 .
24 As 8e 28 As 8e 2.01 .
24 As 8e 29 As 8e 4.60 .
24 As 8e 30 As 8e 6.96 .
25 As 8e 26 As 8e 5.22 .
25 As 8e 27 As 8e 4.46 .
25 As 8e 28 As 8e 4.46 .
25 As 8e 29 As 8e 3.30 .
25 As 8e 30 As 8e 3.30 .
26 As 8e 27 As 8e 4.43 .
26 As 8e 28 As 8e 4.43 .
26 As 8e 29 As 8e 3.30 .
26 As 8e 30 As 8e 3.30 .
27 As 8e 28 As 8e 5.22 .
27 As 8e 29 As 8e 6.35 .
27 As 8e 30 As 8e 3.62 .
28 As 8e 29 As 8e 3.62 .
28 As 8e 30 As 8e 6.35 .
29 As 8e 30 As 8e 5.22 .
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-1224728
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: