Material:

NiP3

ID:

MMD-1574

Explore database:

Compounds with the same formula: NiP3 (1 entry found)
Compounds with the same elements: Ni-P (13 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

204

Hermann-Mauguin

Im-3

Hall

-I 2 2 3

Point group

m-3

Structure data:

Normalized formula

NiP3

The number of formula units per unit cell

8

The total number of atoms per unit cell

32

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

7.8241

b (Å)

7.8241

c (Å)

7.8241

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

478.967

Density (g/cm3)

4.205

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-311.7 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: NiP3

1 entry found

Compounds with the same elements: Ni-P

13 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 Ni 8c 0.250000 0.250000 0.750000 0.00 . .
2 Ni 8c 0.250000 0.750000 0.250000 0.00 . .
3 Ni 8c 0.250000 0.750000 0.750000 0.00 . .
4 Ni 8c 0.750000 0.750000 0.750000 0.00 . .
5 Ni 8c 0.750000 0.750000 0.250000 0.00 . .
6 Ni 8c 0.750000 0.250000 0.750000 0.00 . .
7 Ni 8c 0.750000 0.250000 0.250000 0.00 . .
8 Ni 8c 0.250000 0.250000 0.250000 0.00 . .
9 P 24g 0.643925 0.856981 0.000000 0.00 . .
10 P 24g 0.356075 0.856981 0.000000 0.00 . .
11 P 24g 0.143925 0.643019 0.500000 0.00 . .
12 P 24g 0.143019 0.000000 0.356075 0.00 . .
13 P 24g 0.856075 0.643019 0.500000 0.00 . .
14 P 24g 0.143019 0.000000 0.643925 0.00 . .
15 P 24g 0.000000 0.356075 0.856981 0.00 . .
16 P 24g 0.356981 0.500000 0.143925 0.00 . .
17 P 24g 0.500000 0.143925 0.643019 0.00 . .
18 P 24g 0.356981 0.500000 0.856075 0.00 . .
19 P 24g 0.000000 0.643925 0.856981 0.00 . .
20 P 24g 0.500000 0.856075 0.643019 0.00 . .
21 P 24g 0.143925 0.356981 0.500000 0.00 . .
22 P 24g 0.856075 0.356981 0.500000 0.00 . .
23 P 24g 0.643925 0.143019 0.000000 0.00 . .
24 P 24g 0.643019 0.500000 0.856075 0.00 . .
25 P 24g 0.356075 0.143019 0.000000 0.00 . .
26 P 24g 0.643019 0.500000 0.143925 0.00 . .
27 P 24g 0.500000 0.856075 0.356981 0.00 . .
28 P 24g 0.856981 0.000000 0.643925 0.00 . .
29 P 24g 0.000000 0.643925 0.143019 0.00 . .
30 P 24g 0.856981 0.000000 0.356075 0.00 . .
31 P 24g 0.500000 0.143925 0.356981 0.00 . .
32 P 24g 0.000000 0.356075 0.143019 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 Ni 8c 2 Ni 8c 5.53 .
1 Ni 8c 3 Ni 8c 3.91 .
1 Ni 8c 4 Ni 8c 5.53 .
1 Ni 8c 5 Ni 8c 6.78 .
1 Ni 8c 6 Ni 8c 3.91 .
1 Ni 8c 7 Ni 8c 5.53 .
1 Ni 8c 8 Ni 8c 3.91 .
1 Ni 8c 9 P 24g 4.77 .
1 Ni 8c 10 P 24g 3.74 .
1 Ni 8c 11 P 24g 3.74 .
1 Ni 8c 12 P 24g 3.75 .
1 Ni 8c 13 P 24g 4.77 .
1 Ni 8c 14 P 24g 2.28 .
1 Ni 8c 15 P 24g 2.28 .
1 Ni 8c 16 P 24g 3.75 .
1 Ni 8c 17 P 24g 2.28 .
1 Ni 8c 18 P 24g 2.28 .
1 Ni 8c 19 P 24g 3.75 .
1 Ni 8c 20 P 24g 3.75 .
1 Ni 8c 21 P 24g 2.28 .
1 Ni 8c 22 P 24g 3.75 .
1 Ni 8c 23 P 24g 3.75 .
1 Ni 8c 24 P 24g 3.74 .
1 Ni 8c 25 P 24g 2.28 .
1 Ni 8c 26 P 24g 4.77 .
1 Ni 8c 27 P 24g 4.77 .
1 Ni 8c 28 P 24g 3.74 .
1 Ni 8c 29 P 24g 4.77 .
1 Ni 8c 30 P 24g 4.77 .
1 Ni 8c 31 P 24g 3.74 .
1 Ni 8c 32 P 24g 3.74 .
2 Ni 8c 3 Ni 8c 3.91 .
2 Ni 8c 4 Ni 8c 5.53 .
2 Ni 8c 5 Ni 8c 3.91 .
2 Ni 8c 6 Ni 8c 6.78 .
2 Ni 8c 7 Ni 8c 5.53 .
2 Ni 8c 8 Ni 8c 3.91 .
2 Ni 8c 9 P 24g 3.75 .
2 Ni 8c 10 P 24g 2.28 .
2 Ni 8c 11 P 24g 2.28 .
2 Ni 8c 12 P 24g 2.28 .
2 Ni 8c 13 P 24g 3.75 .
2 Ni 8c 14 P 24g 3.75 .
2 Ni 8c 15 P 24g 4.77 .
2 Ni 8c 16 P 24g 2.28 .
2 Ni 8c 17 P 24g 4.77 .
2 Ni 8c 18 P 24g 3.75 .
2 Ni 8c 19 P 24g 3.74 .
2 Ni 8c 20 P 24g 3.74 .
2 Ni 8c 21 P 24g 3.74 .
2 Ni 8c 22 P 24g 4.77 .
2 Ni 8c 23 P 24g 4.77 .
2 Ni 8c 24 P 24g 4.77 .
2 Ni 8c 25 P 24g 3.74 .
2 Ni 8c 26 P 24g 3.74 .
2 Ni 8c 27 P 24g 2.28 .
2 Ni 8c 28 P 24g 4.77 .
2 Ni 8c 29 P 24g 2.28 .
2 Ni 8c 30 P 24g 3.74 .
2 Ni 8c 31 P 24g 3.75 .
2 Ni 8c 32 P 24g 3.75 .
3 Ni 8c 4 Ni 8c 3.91 .
3 Ni 8c 5 Ni 8c 5.53 .
3 Ni 8c 6 Ni 8c 5.53 .
3 Ni 8c 7 Ni 8c 6.78 .
3 Ni 8c 8 Ni 8c 5.53 .
3 Ni 8c 9 P 24g 3.75 .
3 Ni 8c 10 P 24g 2.28 .
3 Ni 8c 11 P 24g 2.28 .
3 Ni 8c 12 P 24g 3.75 .
3 Ni 8c 13 P 24g 3.75 .
3 Ni 8c 14 P 24g 2.28 .
3 Ni 8c 15 P 24g 3.75 .
3 Ni 8c 16 P 24g 3.75 .
3 Ni 8c 17 P 24g 3.75 .
3 Ni 8c 18 P 24g 2.28 .
3 Ni 8c 19 P 24g 2.28 .
3 Ni 8c 20 P 24g 2.28 .
3 Ni 8c 21 P 24g 3.74 .
3 Ni 8c 22 P 24g 4.77 .
3 Ni 8c 23 P 24g 4.77 .
3 Ni 8c 24 P 24g 3.74 .
3 Ni 8c 25 P 24g 3.74 .
3 Ni 8c 26 P 24g 4.77 .
3 Ni 8c 27 P 24g 3.74 .
3 Ni 8c 28 P 24g 3.74 .
3 Ni 8c 29 P 24g 3.74 .
3 Ni 8c 30 P 24g 4.77 .
3 Ni 8c 31 P 24g 4.77 .
3 Ni 8c 32 P 24g 4.77 .
4 Ni 8c 5 Ni 8c 3.91 .
4 Ni 8c 6 Ni 8c 3.91 .
4 Ni 8c 7 Ni 8c 5.53 .
4 Ni 8c 8 Ni 8c 6.78 .
4 Ni 8c 9 P 24g 2.28 .
4 Ni 8c 10 P 24g 3.75 .
4 Ni 8c 11 P 24g 3.75 .
4 Ni 8c 12 P 24g 4.77 .
4 Ni 8c 13 P 24g 2.28 .
4 Ni 8c 14 P 24g 3.74 .
4 Ni 8c 15 P 24g 3.75 .
4 Ni 8c 16 P 24g 4.77 .
4 Ni 8c 17 P 24g 3.75 .
4 Ni 8c 18 P 24g 3.74 .
4 Ni 8c 19 P 24g 2.28 .
4 Ni 8c 20 P 24g 2.28 .
4 Ni 8c 21 P 24g 4.77 .
4 Ni 8c 22 P 24g 3.74 .
4 Ni 8c 23 P 24g 3.74 .
4 Ni 8c 24 P 24g 2.28 .
4 Ni 8c 25 P 24g 4.77 .
4 Ni 8c 26 P 24g 3.75 .
4 Ni 8c 27 P 24g 3.74 .
4 Ni 8c 28 P 24g 2.28 .
4 Ni 8c 29 P 24g 3.74 .
4 Ni 8c 30 P 24g 3.75 .
4 Ni 8c 31 P 24g 4.77 .
4 Ni 8c 32 P 24g 4.77 .
5 Ni 8c 6 Ni 8c 5.53 .
5 Ni 8c 7 Ni 8c 3.91 .
5 Ni 8c 8 Ni 8c 5.53 .
5 Ni 8c 9 P 24g 2.28 .
5 Ni 8c 10 P 24g 3.75 .
5 Ni 8c 11 P 24g 3.75 .
5 Ni 8c 12 P 24g 3.74 .
5 Ni 8c 13 P 24g 2.28 .
5 Ni 8c 14 P 24g 4.77 .
5 Ni 8c 15 P 24g 4.77 .
5 Ni 8c 16 P 24g 3.74 .
5 Ni 8c 17 P 24g 4.77 .
5 Ni 8c 18 P 24g 4.77 .
5 Ni 8c 19 P 24g 3.74 .
5 Ni 8c 20 P 24g 3.74 .
5 Ni 8c 21 P 24g 4.77 .
5 Ni 8c 22 P 24g 3.74 .
5 Ni 8c 23 P 24g 3.74 .
5 Ni 8c 24 P 24g 3.75 .
5 Ni 8c 25 P 24g 4.77 .
5 Ni 8c 26 P 24g 2.28 .
5 Ni 8c 27 P 24g 2.28 .
5 Ni 8c 28 P 24g 3.75 .
5 Ni 8c 29 P 24g 2.28 .
5 Ni 8c 30 P 24g 2.28 .
5 Ni 8c 31 P 24g 3.75 .
5 Ni 8c 32 P 24g 3.75 .
6 Ni 8c 7 Ni 8c 3.91 .
6 Ni 8c 8 Ni 8c 5.53 .
6 Ni 8c 9 P 24g 3.74 .
6 Ni 8c 10 P 24g 4.77 .
6 Ni 8c 11 P 24g 4.77 .
6 Ni 8c 12 P 24g 4.77 .
6 Ni 8c 13 P 24g 3.74 .
6 Ni 8c 14 P 24g 3.74 .
6 Ni 8c 15 P 24g 2.28 .
6 Ni 8c 16 P 24g 4.77 .
6 Ni 8c 17 P 24g 2.28 .
6 Ni 8c 18 P 24g 3.74 .
6 Ni 8c 19 P 24g 3.75 .
6 Ni 8c 20 P 24g 3.75 .
6 Ni 8c 21 P 24g 3.75 .
6 Ni 8c 22 P 24g 2.28 .
6 Ni 8c 23 P 24g 2.28 .
6 Ni 8c 24 P 24g 2.28 .
6 Ni 8c 25 P 24g 3.75 .
6 Ni 8c 26 P 24g 3.75 .
6 Ni 8c 27 P 24g 4.77 .
6 Ni 8c 28 P 24g 2.28 .
6 Ni 8c 29 P 24g 4.77 .
6 Ni 8c 30 P 24g 3.75 .
6 Ni 8c 31 P 24g 3.74 .
6 Ni 8c 32 P 24g 3.74 .
7 Ni 8c 8 Ni 8c 3.91 .
7 Ni 8c 9 P 24g 3.74 .
7 Ni 8c 10 P 24g 4.77 .
7 Ni 8c 11 P 24g 4.77 .
7 Ni 8c 12 P 24g 3.74 .
7 Ni 8c 13 P 24g 3.74 .
7 Ni 8c 14 P 24g 4.77 .
7 Ni 8c 15 P 24g 3.74 .
7 Ni 8c 16 P 24g 3.74 .
7 Ni 8c 17 P 24g 3.74 .
7 Ni 8c 18 P 24g 4.77 .
7 Ni 8c 19 P 24g 4.77 .
7 Ni 8c 20 P 24g 4.77 .
7 Ni 8c 21 P 24g 3.75 .
7 Ni 8c 22 P 24g 2.28 .
7 Ni 8c 23 P 24g 2.28 .
7 Ni 8c 24 P 24g 3.75 .
7 Ni 8c 25 P 24g 3.75 .
7 Ni 8c 26 P 24g 2.28 .
7 Ni 8c 27 P 24g 3.75 .
7 Ni 8c 28 P 24g 3.75 .
7 Ni 8c 29 P 24g 3.75 .
7 Ni 8c 30 P 24g 2.28 .
7 Ni 8c 31 P 24g 2.28 .
7 Ni 8c 32 P 24g 2.28 .
8 Ni 8c 9 P 24g 4.77 .
8 Ni 8c 10 P 24g 3.74 .
8 Ni 8c 11 P 24g 3.74 .
8 Ni 8c 12 P 24g 2.28 .
8 Ni 8c 13 P 24g 4.77 .
8 Ni 8c 14 P 24g 3.75 .
8 Ni 8c 15 P 24g 3.74 .
8 Ni 8c 16 P 24g 2.28 .
8 Ni 8c 17 P 24g 3.74 .
8 Ni 8c 18 P 24g 3.75 .
8 Ni 8c 19 P 24g 4.77 .
8 Ni 8c 20 P 24g 4.77 .
8 Ni 8c 21 P 24g 2.28 .
8 Ni 8c 22 P 24g 3.75 .
8 Ni 8c 23 P 24g 3.75 .
8 Ni 8c 24 P 24g 4.77 .
8 Ni 8c 25 P 24g 2.28 .
8 Ni 8c 26 P 24g 3.74 .
8 Ni 8c 27 P 24g 3.75 .
8 Ni 8c 28 P 24g 4.77 .
8 Ni 8c 29 P 24g 3.75 .
8 Ni 8c 30 P 24g 3.74 .
8 Ni 8c 31 P 24g 2.28 .
8 Ni 8c 32 P 24g 2.28 .
9 P 24g 10 P 24g 2.25 .
9 P 24g 11 P 24g 5.78 .
9 P 24g 12 P 24g 4.93 .
9 P 24g 13 P 24g 4.57 .
9 P 24g 14 P 24g 4.93 .
9 P 24g 15 P 24g 4.93 .
9 P 24g 16 P 24g 3.76 .
9 P 24g 17 P 24g 3.76 .
9 P 24g 18 P 24g 3.76 .
9 P 24g 19 P 24g 3.43 .
9 P 24g 20 P 24g 3.01 .
9 P 24g 21 P 24g 6.78 .
9 P 24g 22 P 24g 5.78 .
9 P 24g 23 P 24g 2.24 .
9 P 24g 24 P 24g 3.01 .
9 P 24g 25 P 24g 3.18 .
9 P 24g 26 P 24g 3.01 .
9 P 24g 27 P 24g 3.01 .
9 P 24g 28 P 24g 3.43 .
9 P 24g 29 P 24g 3.43 .
9 P 24g 30 P 24g 3.43 .
9 P 24g 31 P 24g 3.76 .
9 P 24g 32 P 24g 4.93 .
10 P 24g 11 P 24g 4.57 .
10 P 24g 12 P 24g 3.43 .
10 P 24g 13 P 24g 5.78 .
10 P 24g 14 P 24g 3.43 .
10 P 24g 15 P 24g 4.93 .
10 P 24g 16 P 24g 3.01 .
10 P 24g 17 P 24g 3.76 .
10 P 24g 18 P 24g 3.01 .
10 P 24g 19 P 24g 3.43 .
10 P 24g 20 P 24g 3.01 .
10 P 24g 21 P 24g 5.78 .
10 P 24g 22 P 24g 6.78 .
10 P 24g 23 P 24g 3.18 .
10 P 24g 24 P 24g 3.76 .
10 P 24g 25 P 24g 2.24 .
10 P 24g 26 P 24g 3.76 .
10 P 24g 27 P 24g 3.01 .
10 P 24g 28 P 24g 4.93 .
10 P 24g 29 P 24g 3.43 .
10 P 24g 30 P 24g 4.93 .
10 P 24g 31 P 24g 3.76 .
10 P 24g 32 P 24g 4.93 .
11 P 24g 12 P 24g 3.01 .
11 P 24g 13 P 24g 2.25 .
11 P 24g 14 P 24g 3.01 .
11 P 24g 15 P 24g 3.76 .
11 P 24g 16 P 24g 3.43 .
11 P 24g 17 P 24g 4.93 .
11 P 24g 18 P 24g 3.43 .
11 P 24g 19 P 24g 3.01 .
11 P 24g 20 P 24g 3.43 .
11 P 24g 21 P 24g 2.24 .
11 P 24g 22 P 24g 3.18 .
11 P 24g 23 P 24g 6.78 .
11 P 24g 24 P 24g 4.93 .
11 P 24g 25 P 24g 5.78 .
11 P 24g 26 P 24g 4.93 .
11 P 24g 27 P 24g 3.43 .
11 P 24g 28 P 24g 3.76 .
11 P 24g 29 P 24g 3.01 .
11 P 24g 30 P 24g 3.76 .
11 P 24g 31 P 24g 4.93 .
11 P 24g 32 P 24g 3.76 .
12 P 24g 13 P 24g 3.76 .
12 P 24g 14 P 24g 2.25 .
12 P 24g 15 P 24g 4.93 .
12 P 24g 16 P 24g 4.57 .
12 P 24g 17 P 24g 3.76 .
12 P 24g 18 P 24g 5.78 .
12 P 24g 19 P 24g 4.93 .
12 P 24g 20 P 24g 3.76 .
12 P 24g 21 P 24g 3.01 .
12 P 24g 22 P 24g 3.76 .
12 P 24g 23 P 24g 4.93 .
12 P 24g 24 P 24g 6.78 .
12 P 24g 25 P 24g 3.43 .
12 P 24g 26 P 24g 5.78 .
12 P 24g 27 P 24g 3.01 .
12 P 24g 28 P 24g 3.18 .
12 P 24g 29 P 24g 3.43 .
12 P 24g 30 P 24g 2.24 .
12 P 24g 31 P 24g 3.01 .
12 P 24g 32 P 24g 3.43 .
13 P 24g 14 P 24g 3.76 .
13 P 24g 15 P 24g 3.76 .
13 P 24g 16 P 24g 4.93 .
13 P 24g 17 P 24g 4.93 .
13 P 24g 18 P 24g 4.93 .
13 P 24g 19 P 24g 3.01 .
13 P 24g 20 P 24g 3.43 .
13 P 24g 21 P 24g 3.18 .
13 P 24g 22 P 24g 2.24 .
13 P 24g 23 P 24g 5.78 .
13 P 24g 24 P 24g 3.43 .
13 P 24g 25 P 24g 6.78 .
13 P 24g 26 P 24g 3.43 .
13 P 24g 27 P 24g 3.43 .
13 P 24g 28 P 24g 3.01 .
13 P 24g 29 P 24g 3.01 .
13 P 24g 30 P 24g 3.01 .
13 P 24g 31 P 24g 4.93 .
13 P 24g 32 P 24g 3.76 .
14 P 24g 15 P 24g 3.43 .
14 P 24g 16 P 24g 5.78 .
14 P 24g 17 P 24g 3.01 .
14 P 24g 18 P 24g 4.57 .
14 P 24g 19 P 24g 3.43 .
14 P 24g 20 P 24g 3.01 .
14 P 24g 21 P 24g 3.01 .
14 P 24g 22 P 24g 3.76 .
14 P 24g 23 P 24g 4.93 .
14 P 24g 24 P 24g 5.78 .
14 P 24g 25 P 24g 3.43 .
14 P 24g 26 P 24g 6.78 .
14 P 24g 27 P 24g 3.76 .
14 P 24g 28 P 24g 2.24 .
14 P 24g 29 P 24g 4.93 .
14 P 24g 30 P 24g 3.18 .
14 P 24g 31 P 24g 3.76 .
14 P 24g 32 P 24g 4.93 .
15 P 24g 16 P 24g 3.76 .
15 P 24g 17 P 24g 4.57 .
15 P 24g 18 P 24g 3.01 .
15 P 24g 19 P 24g 2.25 .
15 P 24g 20 P 24g 5.78 .
15 P 24g 21 P 24g 3.01 .
15 P 24g 22 P 24g 3.01 .
15 P 24g 23 P 24g 3.43 .
15 P 24g 24 P 24g 3.01 .
15 P 24g 25 P 24g 3.43 .
15 P 24g 26 P 24g 3.76 .
15 P 24g 27 P 24g 6.78 .
15 P 24g 28 P 24g 3.43 .
15 P 24g 29 P 24g 3.18 .
15 P 24g 30 P 24g 4.93 .
15 P 24g 31 P 24g 5.78 .
15 P 24g 32 P 24g 2.24 .
16 P 24g 17 P 24g 4.93 .
16 P 24g 18 P 24g 2.25 .
16 P 24g 19 P 24g 3.76 .
16 P 24g 20 P 24g 4.93 .
16 P 24g 21 P 24g 3.43 .
16 P 24g 22 P 24g 4.93 .
16 P 24g 23 P 24g 3.76 .
16 P 24g 24 P 24g 3.18 .
16 P 24g 25 P 24g 3.01 .
16 P 24g 26 P 24g 2.24 .
16 P 24g 27 P 24g 3.43 .
16 P 24g 28 P 24g 6.78 .
16 P 24g 29 P 24g 3.01 .
16 P 24g 30 P 24g 5.78 .
16 P 24g 31 P 24g 3.43 .
16 P 24g 32 P 24g 3.01 .
17 P 24g 18 P 24g 3.43 .
17 P 24g 19 P 24g 5.78 .
17 P 24g 20 P 24g 2.25 .
17 P 24g 21 P 24g 3.43 .
17 P 24g 22 P 24g 3.43 .
17 P 24g 23 P 24g 3.01 .
17 P 24g 24 P 24g 3.43 .
17 P 24g 25 P 24g 3.01 .
17 P 24g 26 P 24g 4.93 .
17 P 24g 27 P 24g 3.18 .
17 P 24g 28 P 24g 3.01 .
17 P 24g 29 P 24g 6.78 .
17 P 24g 30 P 24g 3.76 .
17 P 24g 31 P 24g 2.24 .
17 P 24g 32 P 24g 5.78 .
18 P 24g 19 P 24g 3.01 .
18 P 24g 20 P 24g 3.43 .
18 P 24g 21 P 24g 3.43 .
18 P 24g 22 P 24g 4.93 .
18 P 24g 23 P 24g 3.76 .
18 P 24g 24 P 24g 2.24 .
18 P 24g 25 P 24g 3.01 .
18 P 24g 26 P 24g 3.18 .
18 P 24g 27 P 24g 4.93 .
18 P 24g 28 P 24g 5.78 .
18 P 24g 29 P 24g 3.76 .
18 P 24g 30 P 24g 6.78 .
18 P 24g 31 P 24g 4.93 .
18 P 24g 32 P 24g 3.76 .
19 P 24g 20 P 24g 4.57 .
19 P 24g 21 P 24g 3.76 .
19 P 24g 22 P 24g 3.76 .
19 P 24g 23 P 24g 4.93 .
19 P 24g 24 P 24g 3.01 .
19 P 24g 25 P 24g 4.93 .
19 P 24g 26 P 24g 3.76 .
19 P 24g 27 P 24g 5.78 .
19 P 24g 28 P 24g 3.43 .
19 P 24g 29 P 24g 2.24 .
19 P 24g 30 P 24g 4.93 .
19 P 24g 31 P 24g 6.78 .
19 P 24g 32 P 24g 3.18 .
20 P 24g 21 P 24g 4.93 .
20 P 24g 22 P 24g 4.93 .
20 P 24g 23 P 24g 3.76 .
20 P 24g 24 P 24g 3.43 .
20 P 24g 25 P 24g 3.76 .
20 P 24g 26 P 24g 4.93 .
20 P 24g 27 P 24g 2.24 .
20 P 24g 28 P 24g 3.01 .
20 P 24g 29 P 24g 5.78 .
20 P 24g 30 P 24g 3.76 .
20 P 24g 31 P 24g 3.18 .
20 P 24g 32 P 24g 6.78 .
21 P 24g 22 P 24g 2.25 .
21 P 24g 23 P 24g 5.78 .
21 P 24g 24 P 24g 4.93 .
21 P 24g 25 P 24g 4.57 .
21 P 24g 26 P 24g 4.93 .
21 P 24g 27 P 24g 4.93 .
21 P 24g 28 P 24g 3.76 .
21 P 24g 29 P 24g 3.76 .
21 P 24g 30 P 24g 3.76 .
21 P 24g 31 P 24g 3.43 .
21 P 24g 32 P 24g 3.01 .
22 P 24g 23 P 24g 4.57 .
22 P 24g 24 P 24g 3.43 .
22 P 24g 25 P 24g 5.78 .
22 P 24g 26 P 24g 3.43 .
22 P 24g 27 P 24g 4.93 .
22 P 24g 28 P 24g 3.01 .
22 P 24g 29 P 24g 3.76 .
22 P 24g 30 P 24g 3.01 .
22 P 24g 31 P 24g 3.43 .
22 P 24g 32 P 24g 3.01 .
23 P 24g 24 P 24g 3.01 .
23 P 24g 25 P 24g 2.25 .
23 P 24g 26 P 24g 3.01 .
23 P 24g 27 P 24g 3.76 .
23 P 24g 28 P 24g 3.43 .
23 P 24g 29 P 24g 4.93 .
23 P 24g 30 P 24g 3.43 .
23 P 24g 31 P 24g 3.01 .
23 P 24g 32 P 24g 3.43 .
24 P 24g 25 P 24g 3.76 .
24 P 24g 26 P 24g 2.25 .
24 P 24g 27 P 24g 4.93 .
24 P 24g 28 P 24g 4.57 .
24 P 24g 29 P 24g 3.76 .
24 P 24g 30 P 24g 5.78 .
24 P 24g 31 P 24g 4.93 .
24 P 24g 32 P 24g 3.76 .
25 P 24g 26 P 24g 3.76 .
25 P 24g 27 P 24g 3.76 .
25 P 24g 28 P 24g 4.93 .
25 P 24g 29 P 24g 4.93 .
25 P 24g 30 P 24g 4.93 .
25 P 24g 31 P 24g 3.01 .
25 P 24g 32 P 24g 3.43 .
26 P 24g 27 P 24g 3.43 .
26 P 24g 28 P 24g 5.78 .
26 P 24g 29 P 24g 3.01 .
26 P 24g 30 P 24g 4.57 .
26 P 24g 31 P 24g 3.43 .
26 P 24g 32 P 24g 3.01 .
27 P 24g 28 P 24g 3.76 .
27 P 24g 29 P 24g 4.57 .
27 P 24g 30 P 24g 3.01 .
27 P 24g 31 P 24g 2.25 .
27 P 24g 32 P 24g 5.78 .
28 P 24g 29 P 24g 4.93 .
28 P 24g 30 P 24g 2.25 .
28 P 24g 31 P 24g 3.76 .
28 P 24g 32 P 24g 4.93 .
29 P 24g 30 P 24g 3.43 .
29 P 24g 31 P 24g 5.78 .
29 P 24g 32 P 24g 2.25 .
30 P 24g 31 P 24g 3.01 .
30 P 24g 32 P 24g 3.43 .
31 P 24g 32 P 24g 4.57 .
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-2301
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