Material:

FeNiP6

ID:

MMD-2622

Explore database:

Compounds with the same formula: FeNiP6 (1 entry found)
Compounds with the same elements: Fe-Ni-P (9 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

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

FeNiP6

The number of formula units per unit cell

4

The total number of atoms per unit cell

32

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

10.9433

b (Å)

7.7527

c (Å)

7.7429

α (deg.)

90.000

β (deg.)

134.931

γ (deg.)

90.000

Volume (Å3)

465.066

Density (g/cm3)

4.290

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-418.4 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: FeNiP6

1 entry found

Compounds with the same elements: Fe-Ni-P

9 entries found

Binary compounds in Fe-Ni system

17 entries found

Binary compounds in Fe-P system

11 entries found

Binary compounds in Ni-P system

13 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 Fe 4e 0.250000 0.750000 -0.000000 -0.00 . .
2 Fe 4e 0.750000 0.750000 -0.000000 -0.00 . .
3 Fe 4e 0.750000 0.250000 -0.000000 -0.00 . .
4 Fe 4e 0.250000 0.250000 -0.000000 -0.00 . .
5 Ni 4f 0.250000 0.250000 0.500000 -0.00 . .
6 Ni 4f 0.250000 0.750000 0.500000 -0.00 . .
7 Ni 4f 0.750000 0.750000 0.500000 -0.00 . .
8 Ni 4f 0.750000 0.250000 0.500000 -0.00 . .
9 P 4i 0.654161 0.000000 0.801932 0.00 . .
10 P 4i 0.845839 0.500000 0.198068 0.00 . .
11 P 4i 0.147540 0.500000 0.503686 0.00 . .
12 P 4i 0.352460 0.000000 0.496314 0.00 . .
13 P 4i 0.005929 0.854307 0.656589 0.00 . .
14 P 4i 0.494071 0.645693 0.343411 0.00 . .
15 P 4i 0.505929 0.645693 0.656589 0.00 . .
16 P 4i 0.994071 0.854307 0.343411 0.00 . .
17 P 8j 0.145466 0.349282 0.140060 0.00 . .
18 P 8j 0.354534 0.150718 0.859940 0.00 . .
19 P 8j 0.354534 0.849282 0.859940 0.00 . .
20 P 8j 0.145466 0.650718 0.140060 0.00 . .
21 P 8j 0.154161 0.500000 0.801932 0.00 . .
22 P 8j 0.345839 0.000000 0.198068 0.00 . .
23 P 8j 0.647540 0.000000 0.503686 0.00 . .
24 P 8j 0.852460 0.500000 0.496314 0.00 . .
25 P 8j 0.505929 0.354307 0.656589 0.00 . .
26 P 8j 0.994071 0.145693 0.343411 0.00 . .
27 P 8j 0.005929 0.145693 0.656589 0.00 . .
28 P 8j 0.494071 0.354307 0.343411 0.00 . .
29 P 8j 0.645466 0.849282 0.140060 0.00 . .
30 P 8j 0.854534 0.650718 0.859940 0.00 . .
31 P 8j 0.854534 0.349282 0.859940 0.00 . .
32 P 8j 0.645466 0.150718 0.140060 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 Fe 4e 2 Fe 4e 5.47 .
1 Fe 4e 3 Fe 4e 6.71 .
1 Fe 4e 4 Fe 4e 3.88 .
1 Fe 4e 5 Ni 4f 5.48 .
1 Fe 4e 6 Ni 4f 3.87 .
1 Fe 4e 7 Ni 4f 3.87 .
1 Fe 4e 8 Ni 4f 5.48 .
1 Fe 4e 9 P 4i 4.80 .
1 Fe 4e 10 P 4i 4.80 .
1 Fe 4e 11 P 4i 3.70 .
1 Fe 4e 12 P 4i 3.70 .
1 Fe 4e 13 P 4i 2.20 .
1 Fe 4e 14 P 4i 2.20 .
1 Fe 4e 15 P 4i 3.77 .
1 Fe 4e 16 P 4i 3.77 .
1 Fe 4e 17 P 8j 3.73 .
1 Fe 4e 18 P 8j 3.73 .
1 Fe 4e 19 P 8j 2.20 .
1 Fe 4e 20 P 8j 2.20 .
1 Fe 4e 21 P 8j 2.22 .
1 Fe 4e 22 P 8j 2.22 .
1 Fe 4e 23 P 8j 3.73 .
1 Fe 4e 24 P 8j 3.73 .
1 Fe 4e 25 P 8j 4.79 .
1 Fe 4e 26 P 8j 4.79 .
1 Fe 4e 27 P 8j 3.69 .
1 Fe 4e 28 P 8j 3.69 .
1 Fe 4e 29 P 8j 3.72 .
1 Fe 4e 30 P 8j 3.72 .
1 Fe 4e 31 P 8j 4.79 .
1 Fe 4e 32 P 8j 4.79 .
2 Fe 4e 3 Fe 4e 3.88 .
2 Fe 4e 4 Fe 4e 6.71 .
2 Fe 4e 5 Ni 4f 5.48 .
2 Fe 4e 6 Ni 4f 3.87 .
2 Fe 4e 7 Ni 4f 3.87 .
2 Fe 4e 8 Ni 4f 5.48 .
2 Fe 4e 9 P 4i 2.22 .
2 Fe 4e 10 P 4i 2.22 .
2 Fe 4e 11 P 4i 3.73 .
2 Fe 4e 12 P 4i 3.73 .
2 Fe 4e 13 P 4i 3.77 .
2 Fe 4e 14 P 4i 3.77 .
2 Fe 4e 15 P 4i 2.20 .
2 Fe 4e 16 P 4i 2.20 .
2 Fe 4e 17 P 8j 4.79 .
2 Fe 4e 18 P 8j 4.79 .
2 Fe 4e 19 P 8j 3.72 .
2 Fe 4e 20 P 8j 3.72 .
2 Fe 4e 21 P 8j 4.80 .
2 Fe 4e 22 P 8j 4.80 .
2 Fe 4e 23 P 8j 3.70 .
2 Fe 4e 24 P 8j 3.70 .
2 Fe 4e 25 P 8j 3.69 .
2 Fe 4e 26 P 8j 3.69 .
2 Fe 4e 27 P 8j 4.79 .
2 Fe 4e 28 P 8j 4.79 .
2 Fe 4e 29 P 8j 2.20 .
2 Fe 4e 30 P 8j 2.20 .
2 Fe 4e 31 P 8j 3.73 .
2 Fe 4e 32 P 8j 3.73 .
3 Fe 4e 4 Fe 4e 5.47 .
3 Fe 4e 5 Ni 4f 3.87 .
3 Fe 4e 6 Ni 4f 5.48 .
3 Fe 4e 7 Ni 4f 5.48 .
3 Fe 4e 8 Ni 4f 3.87 .
3 Fe 4e 9 P 4i 2.22 .
3 Fe 4e 10 P 4i 2.22 .
3 Fe 4e 11 P 4i 3.73 .
3 Fe 4e 12 P 4i 3.73 .
3 Fe 4e 13 P 4i 4.79 .
3 Fe 4e 14 P 4i 4.79 .
3 Fe 4e 15 P 4i 3.69 .
3 Fe 4e 16 P 4i 3.69 .
3 Fe 4e 17 P 8j 3.72 .
3 Fe 4e 18 P 8j 3.72 .
3 Fe 4e 19 P 8j 4.79 .
3 Fe 4e 20 P 8j 4.79 .
3 Fe 4e 21 P 8j 4.80 .
3 Fe 4e 22 P 8j 4.80 .
3 Fe 4e 23 P 8j 3.70 .
3 Fe 4e 24 P 8j 3.70 .
3 Fe 4e 25 P 8j 2.20 .
3 Fe 4e 26 P 8j 2.20 .
3 Fe 4e 27 P 8j 3.77 .
3 Fe 4e 28 P 8j 3.77 .
3 Fe 4e 29 P 8j 3.73 .
3 Fe 4e 30 P 8j 3.73 .
3 Fe 4e 31 P 8j 2.20 .
3 Fe 4e 32 P 8j 2.20 .
4 Fe 4e 5 Ni 4f 3.87 .
4 Fe 4e 6 Ni 4f 5.48 .
4 Fe 4e 7 Ni 4f 5.48 .
4 Fe 4e 8 Ni 4f 3.87 .
4 Fe 4e 9 P 4i 4.80 .
4 Fe 4e 10 P 4i 4.80 .
4 Fe 4e 11 P 4i 3.70 .
4 Fe 4e 12 P 4i 3.70 .
4 Fe 4e 13 P 4i 3.69 .
4 Fe 4e 14 P 4i 3.69 .
4 Fe 4e 15 P 4i 4.79 .
4 Fe 4e 16 P 4i 4.79 .
4 Fe 4e 17 P 8j 2.20 .
4 Fe 4e 18 P 8j 2.20 .
4 Fe 4e 19 P 8j 3.73 .
4 Fe 4e 20 P 8j 3.73 .
4 Fe 4e 21 P 8j 2.22 .
4 Fe 4e 22 P 8j 2.22 .
4 Fe 4e 23 P 8j 3.73 .
4 Fe 4e 24 P 8j 3.73 .
4 Fe 4e 25 P 8j 3.77 .
4 Fe 4e 26 P 8j 3.77 .
4 Fe 4e 27 P 8j 2.20 .
4 Fe 4e 28 P 8j 2.20 .
4 Fe 4e 29 P 8j 4.79 .
4 Fe 4e 30 P 8j 4.79 .
4 Fe 4e 31 P 8j 3.72 .
4 Fe 4e 32 P 8j 3.72 .
5 Ni 4f 6 Ni 4f 3.88 .
5 Ni 4f 7 Ni 4f 6.71 .
5 Ni 4f 8 Ni 4f 5.47 .
5 Ni 4f 9 P 4i 3.77 .
5 Ni 4f 10 P 4i 3.77 .
5 Ni 4f 11 P 4i 2.25 .
5 Ni 4f 12 P 4i 2.25 .
5 Ni 4f 13 P 4i 4.75 .
5 Ni 4f 14 P 4i 4.75 .
5 Ni 4f 15 P 4i 3.73 .
5 Ni 4f 16 P 4i 3.73 .
5 Ni 4f 17 P 8j 2.27 .
5 Ni 4f 18 P 8j 2.27 .
5 Ni 4f 19 P 8j 3.77 .
5 Ni 4f 20 P 8j 3.77 .
5 Ni 4f 21 P 8j 3.71 .
5 Ni 4f 22 P 8j 3.71 .
5 Ni 4f 23 P 8j 4.74 .
5 Ni 4f 24 P 8j 4.74 .
5 Ni 4f 25 P 8j 2.27 .
5 Ni 4f 26 P 8j 2.27 .
5 Ni 4f 27 P 8j 3.72 .
5 Ni 4f 28 P 8j 3.72 .
5 Ni 4f 29 P 8j 4.76 .
5 Ni 4f 30 P 8j 4.76 .
5 Ni 4f 31 P 8j 3.69 .
5 Ni 4f 32 P 8j 3.69 .
6 Ni 4f 7 Ni 4f 5.47 .
6 Ni 4f 8 Ni 4f 6.71 .
6 Ni 4f 9 P 4i 3.77 .
6 Ni 4f 10 P 4i 3.77 .
6 Ni 4f 11 P 4i 2.25 .
6 Ni 4f 12 P 4i 2.25 .
6 Ni 4f 13 P 4i 3.72 .
6 Ni 4f 14 P 4i 3.72 .
6 Ni 4f 15 P 4i 2.27 .
6 Ni 4f 16 P 4i 2.27 .
6 Ni 4f 17 P 8j 3.77 .
6 Ni 4f 18 P 8j 3.77 .
6 Ni 4f 19 P 8j 2.27 .
6 Ni 4f 20 P 8j 2.27 .
6 Ni 4f 21 P 8j 3.71 .
6 Ni 4f 22 P 8j 3.71 .
6 Ni 4f 23 P 8j 4.74 .
6 Ni 4f 24 P 8j 4.74 .
6 Ni 4f 25 P 8j 3.73 .
6 Ni 4f 26 P 8j 3.73 .
6 Ni 4f 27 P 8j 4.75 .
6 Ni 4f 28 P 8j 4.75 .
6 Ni 4f 29 P 8j 3.69 .
6 Ni 4f 30 P 8j 3.69 .
6 Ni 4f 31 P 8j 4.76 .
6 Ni 4f 32 P 8j 4.76 .
7 Ni 4f 8 Ni 4f 3.88 .
7 Ni 4f 9 P 4i 3.71 .
7 Ni 4f 10 P 4i 3.71 .
7 Ni 4f 11 P 4i 4.74 .
7 Ni 4f 12 P 4i 4.74 .
7 Ni 4f 13 P 4i 2.27 .
7 Ni 4f 14 P 4i 2.27 .
7 Ni 4f 15 P 4i 3.72 .
7 Ni 4f 16 P 4i 3.72 .
7 Ni 4f 17 P 8j 4.76 .
7 Ni 4f 18 P 8j 4.76 .
7 Ni 4f 19 P 8j 3.69 .
7 Ni 4f 20 P 8j 3.69 .
7 Ni 4f 21 P 8j 3.77 .
7 Ni 4f 22 P 8j 3.77 .
7 Ni 4f 23 P 8j 2.25 .
7 Ni 4f 24 P 8j 2.25 .
7 Ni 4f 25 P 8j 4.75 .
7 Ni 4f 26 P 8j 4.75 .
7 Ni 4f 27 P 8j 3.73 .
7 Ni 4f 28 P 8j 3.73 .
7 Ni 4f 29 P 8j 2.27 .
7 Ni 4f 30 P 8j 2.27 .
7 Ni 4f 31 P 8j 3.77 .
7 Ni 4f 32 P 8j 3.77 .
8 Ni 4f 9 P 4i 3.71 .
8 Ni 4f 10 P 4i 3.71 .
8 Ni 4f 11 P 4i 4.74 .
8 Ni 4f 12 P 4i 4.74 .
8 Ni 4f 13 P 4i 3.73 .
8 Ni 4f 14 P 4i 3.73 .
8 Ni 4f 15 P 4i 4.75 .
8 Ni 4f 16 P 4i 4.75 .
8 Ni 4f 17 P 8j 3.69 .
8 Ni 4f 18 P 8j 3.69 .
8 Ni 4f 19 P 8j 4.76 .
8 Ni 4f 20 P 8j 4.76 .
8 Ni 4f 21 P 8j 3.77 .
8 Ni 4f 22 P 8j 3.77 .
8 Ni 4f 23 P 8j 2.25 .
8 Ni 4f 24 P 8j 2.25 .
8 Ni 4f 25 P 8j 3.72 .
8 Ni 4f 26 P 8j 3.72 .
8 Ni 4f 27 P 8j 2.27 .
8 Ni 4f 28 P 8j 2.27 .
8 Ni 4f 29 P 8j 3.77 .
8 Ni 4f 30 P 8j 3.77 .
8 Ni 4f 31 P 8j 2.27 .
8 Ni 4f 32 P 8j 2.27 .
9 P 4i 10 P 4i 4.44 .
9 P 4i 11 P 4i 5.68 .
9 P 4i 12 P 4i 2.34 .
9 P 4i 13 P 4i 4.85 .
9 P 4i 14 P 4i 3.80 .
9 P 4i 15 P 4i 2.98 .
9 P 4i 16 P 4i 3.27 .
9 P 4i 17 P 8j 4.82 .
9 P 4i 18 P 8j 3.79 .
9 P 4i 19 P 8j 3.79 .
9 P 4i 20 P 8j 4.82 .
9 P 4i 21 P 8j 6.71 .
9 P 4i 22 P 8j 3.31 .
9 P 4i 23 P 8j 2.26 .
9 P 4i 24 P 8j 5.67 .
9 P 4i 25 P 8j 2.98 .
9 P 4i 26 P 8j 3.27 .
9 P 4i 27 P 8j 4.85 .
9 P 4i 28 P 8j 3.80 .
9 P 4i 29 P 8j 2.93 .
9 P 4i 30 P 8j 3.31 .
9 P 4i 31 P 8j 3.31 .
9 P 4i 32 P 8j 2.93 .
10 P 4i 11 P 4i 2.34 .
10 P 4i 12 P 4i 5.68 .
10 P 4i 13 P 4i 3.80 .
10 P 4i 14 P 4i 4.85 .
10 P 4i 15 P 4i 3.27 .
10 P 4i 16 P 4i 2.98 .
10 P 4i 17 P 8j 3.79 .
10 P 4i 18 P 8j 4.82 .
10 P 4i 19 P 8j 4.82 .
10 P 4i 20 P 8j 3.79 .
10 P 4i 21 P 8j 3.31 .
10 P 4i 22 P 8j 6.71 .
10 P 4i 23 P 8j 5.67 .
10 P 4i 24 P 8j 2.26 .
10 P 4i 25 P 8j 3.27 .
10 P 4i 26 P 8j 2.98 .
10 P 4i 27 P 8j 3.80 .
10 P 4i 28 P 8j 4.85 .
10 P 4i 29 P 8j 3.31 .
10 P 4i 30 P 8j 2.93 .
10 P 4i 31 P 8j 2.93 .
10 P 4i 32 P 8j 3.31 .
11 P 4i 12 P 4i 4.50 .
11 P 4i 13 P 4i 3.73 .
11 P 4i 14 P 4i 4.81 .
11 P 4i 15 P 4i 3.39 .
11 P 4i 16 P 4i 2.99 .
11 P 4i 17 P 8j 3.03 .
11 P 4i 18 P 8j 3.35 .
11 P 4i 19 P 8j 3.35 .
11 P 4i 20 P 8j 3.03 .
11 P 4i 21 P 8j 2.26 .
11 P 4i 22 P 8j 5.67 .
11 P 4i 23 P 8j 6.71 .
11 P 4i 24 P 8j 3.19 .
11 P 4i 25 P 8j 3.39 .
11 P 4i 26 P 8j 2.99 .
11 P 4i 27 P 8j 3.73 .
11 P 4i 28 P 8j 4.81 .
11 P 4i 29 P 8j 4.84 .
11 P 4i 30 P 8j 3.73 .
11 P 4i 31 P 8j 3.73 .
11 P 4i 32 P 8j 4.84 .
12 P 4i 13 P 4i 4.81 .
12 P 4i 14 P 4i 3.73 .
12 P 4i 15 P 4i 2.99 .
12 P 4i 16 P 4i 3.39 .
12 P 4i 17 P 8j 3.35 .
12 P 4i 18 P 8j 3.03 .
12 P 4i 19 P 8j 3.03 .
12 P 4i 20 P 8j 3.35 .
12 P 4i 21 P 8j 5.67 .
12 P 4i 22 P 8j 2.26 .
12 P 4i 23 P 8j 3.19 .
12 P 4i 24 P 8j 6.71 .
12 P 4i 25 P 8j 2.99 .
12 P 4i 26 P 8j 3.39 .
12 P 4i 27 P 8j 4.81 .
12 P 4i 28 P 8j 3.73 .
12 P 4i 29 P 8j 3.73 .
12 P 4i 30 P 8j 4.84 .
12 P 4i 31 P 8j 4.84 .
12 P 4i 32 P 8j 3.73 .
13 P 4i 14 P 4i 4.39 .
13 P 4i 15 P 4i 5.71 .
13 P 4i 16 P 4i 2.34 .
13 P 4i 17 P 8j 4.80 .
13 P 4i 18 P 8j 3.72 .
13 P 4i 19 P 8j 2.92 .
13 P 4i 20 P 8j 3.28 .
13 P 4i 21 P 8j 2.98 .
13 P 4i 22 P 8j 3.27 .
13 P 4i 23 P 8j 3.39 .
13 P 4i 24 P 8j 2.99 .
13 P 4i 25 P 8j 6.71 .
13 P 4i 26 P 8j 3.25 .
13 P 4i 27 P 8j 2.26 .
13 P 4i 28 P 8j 5.63 .
13 P 4i 29 P 8j 3.05 .
13 P 4i 30 P 8j 3.38 .
13 P 4i 31 P 8j 4.86 .
13 P 4i 32 P 8j 3.81 .
14 P 4i 15 P 4i 2.34 .
14 P 4i 16 P 4i 5.71 .
14 P 4i 17 P 8j 3.72 .
14 P 4i 18 P 8j 4.80 .
14 P 4i 19 P 8j 3.28 .
14 P 4i 20 P 8j 2.92 .
14 P 4i 21 P 8j 3.27 .
14 P 4i 22 P 8j 2.98 .
14 P 4i 23 P 8j 2.99 .
14 P 4i 24 P 8j 3.39 .
14 P 4i 25 P 8j 3.25 .
14 P 4i 26 P 8j 6.71 .
14 P 4i 27 P 8j 5.63 .
14 P 4i 28 P 8j 2.26 .
14 P 4i 29 P 8j 3.38 .
14 P 4i 30 P 8j 3.05 .
14 P 4i 31 P 8j 3.81 .
14 P 4i 32 P 8j 4.86 .
15 P 4i 16 P 4i 4.39 .
15 P 4i 17 P 8j 3.81 .
15 P 4i 18 P 8j 4.86 .
15 P 4i 19 P 8j 3.38 .
15 P 4i 20 P 8j 3.05 .
15 P 4i 21 P 8j 4.85 .
15 P 4i 22 P 8j 3.80 .
15 P 4i 23 P 8j 3.73 .
15 P 4i 24 P 8j 4.81 .
15 P 4i 25 P 8j 2.26 .
15 P 4i 26 P 8j 5.63 .
15 P 4i 27 P 8j 6.71 .
15 P 4i 28 P 8j 3.25 .
15 P 4i 29 P 8j 3.28 .
15 P 4i 30 P 8j 2.92 .
15 P 4i 31 P 8j 3.72 .
15 P 4i 32 P 8j 4.80 .
16 P 4i 17 P 8j 4.86 .
16 P 4i 18 P 8j 3.81 .
16 P 4i 19 P 8j 3.05 .
16 P 4i 20 P 8j 3.38 .
16 P 4i 21 P 8j 3.80 .
16 P 4i 22 P 8j 4.85 .
16 P 4i 23 P 8j 4.81 .
16 P 4i 24 P 8j 3.73 .
16 P 4i 25 P 8j 5.63 .
16 P 4i 26 P 8j 2.26 .
16 P 4i 27 P 8j 3.25 .
16 P 4i 28 P 8j 6.71 .
16 P 4i 29 P 8j 2.92 .
16 P 4i 30 P 8j 3.28 .
16 P 4i 31 P 8j 4.80 .
16 P 4i 32 P 8j 3.72 .
17 P 8j 18 P 8j 4.40 .
17 P 8j 19 P 8j 5.65 .
17 P 8j 20 P 8j 2.34 .
17 P 8j 21 P 8j 2.93 .
17 P 8j 22 P 8j 3.31 .
17 P 8j 23 P 8j 4.84 .
17 P 8j 24 P 8j 3.73 .
17 P 8j 25 P 8j 3.05 .
17 P 8j 26 P 8j 3.38 .
17 P 8j 27 P 8j 3.28 .
17 P 8j 28 P 8j 2.92 .
17 P 8j 29 P 8j 6.71 .
17 P 8j 30 P 8j 3.25 .
17 P 8j 31 P 8j 2.26 .
17 P 8j 32 P 8j 5.68 .
18 P 8j 19 P 8j 2.34 .
18 P 8j 20 P 8j 5.65 .
18 P 8j 21 P 8j 3.31 .
18 P 8j 22 P 8j 2.93 .
18 P 8j 23 P 8j 3.73 .
18 P 8j 24 P 8j 4.84 .
18 P 8j 25 P 8j 3.38 .
18 P 8j 26 P 8j 3.05 .
18 P 8j 27 P 8j 2.92 .
18 P 8j 28 P 8j 3.28 .
18 P 8j 29 P 8j 3.25 .
18 P 8j 30 P 8j 6.71 .
18 P 8j 31 P 8j 5.68 .
18 P 8j 32 P 8j 2.26 .
19 P 8j 20 P 8j 4.40 .
19 P 8j 21 P 8j 3.31 .
19 P 8j 22 P 8j 2.93 .
19 P 8j 23 P 8j 3.73 .
19 P 8j 24 P 8j 4.84 .
19 P 8j 25 P 8j 4.86 .
19 P 8j 26 P 8j 3.81 .
19 P 8j 27 P 8j 3.72 .
19 P 8j 28 P 8j 4.80 .
19 P 8j 29 P 8j 2.26 .
19 P 8j 30 P 8j 5.68 .
19 P 8j 31 P 8j 6.71 .
19 P 8j 32 P 8j 3.25 .
20 P 8j 21 P 8j 2.93 .
20 P 8j 22 P 8j 3.31 .
20 P 8j 23 P 8j 4.84 .
20 P 8j 24 P 8j 3.73 .
20 P 8j 25 P 8j 3.81 .
20 P 8j 26 P 8j 4.86 .
20 P 8j 27 P 8j 4.80 .
20 P 8j 28 P 8j 3.72 .
20 P 8j 29 P 8j 5.68 .
20 P 8j 30 P 8j 2.26 .
20 P 8j 31 P 8j 3.25 .
20 P 8j 32 P 8j 6.71 .
21 P 8j 22 P 8j 4.44 .
21 P 8j 23 P 8j 5.68 .
21 P 8j 24 P 8j 2.34 .
21 P 8j 25 P 8j 4.85 .
21 P 8j 26 P 8j 3.80 .
21 P 8j 27 P 8j 2.98 .
21 P 8j 28 P 8j 3.27 .
21 P 8j 29 P 8j 4.82 .
21 P 8j 30 P 8j 3.79 .
21 P 8j 31 P 8j 3.79 .
21 P 8j 32 P 8j 4.82 .
22 P 8j 23 P 8j 2.34 .
22 P 8j 24 P 8j 5.68 .
22 P 8j 25 P 8j 3.80 .
22 P 8j 26 P 8j 4.85 .
22 P 8j 27 P 8j 3.27 .
22 P 8j 28 P 8j 2.98 .
22 P 8j 29 P 8j 3.79 .
22 P 8j 30 P 8j 4.82 .
22 P 8j 31 P 8j 4.82 .
22 P 8j 32 P 8j 3.79 .
23 P 8j 24 P 8j 4.50 .
23 P 8j 25 P 8j 3.73 .
23 P 8j 26 P 8j 4.81 .
23 P 8j 27 P 8j 3.39 .
23 P 8j 28 P 8j 2.99 .
23 P 8j 29 P 8j 3.03 .
23 P 8j 30 P 8j 3.35 .
23 P 8j 31 P 8j 3.35 .
23 P 8j 32 P 8j 3.03 .
24 P 8j 25 P 8j 4.81 .
24 P 8j 26 P 8j 3.73 .
24 P 8j 27 P 8j 2.99 .
24 P 8j 28 P 8j 3.39 .
24 P 8j 29 P 8j 3.35 .
24 P 8j 30 P 8j 3.03 .
24 P 8j 31 P 8j 3.03 .
24 P 8j 32 P 8j 3.35 .
25 P 8j 26 P 8j 4.39 .
25 P 8j 27 P 8j 5.71 .
25 P 8j 28 P 8j 2.34 .
25 P 8j 29 P 8j 4.80 .
25 P 8j 30 P 8j 3.72 .
25 P 8j 31 P 8j 2.92 .
25 P 8j 32 P 8j 3.28 .
26 P 8j 27 P 8j 2.34 .
26 P 8j 28 P 8j 5.71 .
26 P 8j 29 P 8j 3.72 .
26 P 8j 30 P 8j 4.80 .
26 P 8j 31 P 8j 3.28 .
26 P 8j 32 P 8j 2.92 .
27 P 8j 28 P 8j 4.39 .
27 P 8j 29 P 8j 3.81 .
27 P 8j 30 P 8j 4.86 .
27 P 8j 31 P 8j 3.38 .
27 P 8j 32 P 8j 3.05 .
28 P 8j 29 P 8j 4.86 .
28 P 8j 30 P 8j 3.81 .
28 P 8j 31 P 8j 3.05 .
28 P 8j 32 P 8j 3.38 .
29 P 8j 30 P 8j 4.40 .
29 P 8j 31 P 8j 5.65 .
29 P 8j 32 P 8j 2.34 .
30 P 8j 31 P 8j 2.34 .
30 P 8j 32 P 8j 5.65 .
31 P 8j 32 P 8j 4.40 .
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-1224986
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