Material:

Zr9(NiP2)2

ID:

MMD-3427

Explore database:

Compounds with the same formula: Zr9(NiP2)2 (1 entry found)
Compounds with the same elements: Zr-Ni-P (10 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

tetragonal

Space group number

127

Hermann-Mauguin

P4/mbm

Hall

-P 4 2ab

Point group

4/mmm

Structure data:

Normalized formula

Zr9(NiP2)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

30

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

12.0683

b (Å)

12.0683

c (Å)

3.7054

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

539.667

Density (g/cm3)

6.537

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1005.1 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: Zr9(NiP2)2

1 entry found

Compounds with the same elements: Zr-Ni-P

10 entries found

Binary compounds in Zr-Ni system

13 entries found

Binary compounds in Zr-P system

No entries found

Binary compounds in Ni-P system

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 Zr 2a 0.000000 0.000000 0.000000 0.00 . .
2 Zr 2a 0.500000 0.500000 0.000000 0.00 . .
3 Zr 8j 0.102473 0.181170 0.500000 -0.00 . .
4 Zr 8j 0.181170 0.897527 0.500000 -0.00 . .
5 Zr 8j 0.818830 0.102473 0.500000 -0.00 . .
6 Zr 8j 0.897527 0.818830 0.500000 -0.00 . .
7 Zr 8j 0.397527 0.681170 0.500000 -0.00 . .
8 Zr 8j 0.602473 0.318830 0.500000 -0.00 . .
9 Zr 8j 0.681170 0.602473 0.500000 -0.00 . .
10 Zr 8j 0.318830 0.397527 0.500000 -0.00 . .
11 Zr 4g 0.095726 0.404274 0.000000 0.00 . .
12 Zr 4g 0.404274 0.904274 0.000000 0.00 . .
13 Zr 4g 0.595726 0.095726 0.000000 0.00 . .
14 Zr 4g 0.904274 0.595726 0.000000 0.00 . .
15 Zr 4h 0.380417 0.119583 0.500000 0.00 . .
16 Zr 4h 0.119583 0.619583 0.500000 0.00 . .
17 Zr 4h 0.880417 0.380417 0.500000 0.00 . .
18 Zr 4h 0.619583 0.880417 0.500000 0.00 . .
19 Ni 4g 0.253849 0.246151 0.000000 0.00 . .
20 Ni 4g 0.246151 0.746151 0.000000 0.00 . .
21 Ni 4g 0.753849 0.253849 0.000000 0.00 . .
22 Ni 4g 0.746151 0.753849 0.000000 0.00 . .
23 P 8i 0.224381 0.056680 0.000000 0.00 . .
24 P 8i 0.056680 0.775619 0.000000 0.00 . .
25 P 8i 0.943320 0.224381 0.000000 0.00 . .
26 P 8i 0.775619 0.943320 0.000000 0.00 . .
27 P 8i 0.275619 0.556680 0.000000 0.00 . .
28 P 8i 0.724381 0.443320 0.000000 0.00 . .
29 P 8i 0.556680 0.724381 0.000000 0.00 . .
30 P 8i 0.443320 0.275619 0.000000 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 Zr 2a 2 Zr 2a 8.53 .
1 Zr 2a 3 Zr 8j 3.12 .
1 Zr 2a 4 Zr 8j 3.12 .
1 Zr 2a 5 Zr 8j 3.12 .
1 Zr 2a 6 Zr 8j 3.12 .
1 Zr 2a 7 Zr 8j 6.42 .
1 Zr 2a 8 Zr 8j 6.42 .
1 Zr 2a 9 Zr 8j 6.42 .
1 Zr 2a 10 Zr 8j 6.42 .
1 Zr 2a 11 Zr 4g 5.01 .
1 Zr 2a 12 Zr 4g 5.01 .
1 Zr 2a 13 Zr 4g 5.01 .
1 Zr 2a 14 Zr 4g 5.01 .
1 Zr 2a 15 Zr 4h 5.16 .
1 Zr 2a 16 Zr 4h 5.16 .
1 Zr 2a 17 Zr 4h 5.16 .
1 Zr 2a 18 Zr 4h 5.16 .
1 Zr 2a 19 Ni 4g 4.27 .
1 Zr 2a 20 Ni 4g 4.27 .
1 Zr 2a 21 Ni 4g 4.27 .
1 Zr 2a 22 Ni 4g 4.27 .
1 Zr 2a 23 P 8i 2.79 .
1 Zr 2a 24 P 8i 2.79 .
1 Zr 2a 25 P 8i 2.79 .
1 Zr 2a 26 P 8i 2.79 .
1 Zr 2a 27 P 8i 6.30 .
1 Zr 2a 28 P 8i 6.30 .
1 Zr 2a 29 P 8i 6.30 .
1 Zr 2a 30 P 8i 6.30 .
2 Zr 2a 3 Zr 8j 6.42 .
2 Zr 2a 4 Zr 8j 6.42 .
2 Zr 2a 5 Zr 8j 6.42 .
2 Zr 2a 6 Zr 8j 6.42 .
2 Zr 2a 7 Zr 8j 3.12 .
2 Zr 2a 8 Zr 8j 3.12 .
2 Zr 2a 9 Zr 8j 3.12 .
2 Zr 2a 10 Zr 8j 3.12 .
2 Zr 2a 11 Zr 4g 5.01 .
2 Zr 2a 12 Zr 4g 5.01 .
2 Zr 2a 13 Zr 4g 5.01 .
2 Zr 2a 14 Zr 4g 5.01 .
2 Zr 2a 15 Zr 4h 5.16 .
2 Zr 2a 16 Zr 4h 5.16 .
2 Zr 2a 17 Zr 4h 5.16 .
2 Zr 2a 18 Zr 4h 5.16 .
2 Zr 2a 19 Ni 4g 4.27 .
2 Zr 2a 20 Ni 4g 4.27 .
2 Zr 2a 21 Ni 4g 4.27 .
2 Zr 2a 22 Ni 4g 4.27 .
2 Zr 2a 23 P 8i 6.30 .
2 Zr 2a 24 P 8i 6.30 .
2 Zr 2a 25 P 8i 6.30 .
2 Zr 2a 26 P 8i 6.30 .
2 Zr 2a 27 P 8i 2.79 .
2 Zr 2a 28 P 8i 2.79 .
2 Zr 2a 29 P 8i 2.79 .
2 Zr 2a 30 P 8i 2.79 .
3 Zr 8j 4 Zr 8j 3.55 .
3 Zr 8j 5 Zr 8j 3.55 .
3 Zr 8j 6 Zr 8j 5.02 .
3 Zr 8j 7 Zr 8j 7.01 .
3 Zr 8j 8 Zr 8j 6.26 .
3 Zr 8j 9 Zr 8j 7.19 .
3 Zr 8j 10 Zr 8j 3.69 .
3 Zr 8j 11 Zr 4g 3.27 .
3 Zr 8j 12 Zr 4g 5.28 .
3 Zr 8j 13 Zr 4g 6.32 .
3 Zr 8j 14 Zr 4g 5.85 .
3 Zr 8j 15 Zr 4h 3.44 .
3 Zr 8j 16 Zr 4h 5.29 .
3 Zr 8j 17 Zr 4h 3.60 .
3 Zr 8j 18 Zr 4h 6.87 .
3 Zr 8j 19 Ni 4g 2.72 .
3 Zr 8j 20 Ni 4g 5.83 .
3 Zr 8j 21 Ni 4g 4.68 .
3 Zr 8j 22 Ni 4g 6.97 .
3 Zr 8j 23 P 8i 2.80 .
3 Zr 8j 24 P 8i 5.26 .
3 Zr 8j 25 P 8i 2.72 .
3 Zr 8j 26 P 8i 5.22 .
3 Zr 8j 27 P 8i 5.32 .
3 Zr 8j 28 P 8i 5.85 .
3 Zr 8j 29 P 8i 7.99 .
3 Zr 8j 30 P 8i 4.65 .
4 Zr 8j 5 Zr 8j 5.02 .
4 Zr 8j 6 Zr 8j 3.55 .
4 Zr 8j 7 Zr 8j 3.69 .
4 Zr 8j 8 Zr 8j 7.19 .
4 Zr 8j 9 Zr 8j 7.01 .
4 Zr 8j 10 Zr 8j 6.26 .
4 Zr 8j 11 Zr 4g 6.32 .
4 Zr 8j 12 Zr 4g 3.27 .
4 Zr 8j 13 Zr 4g 5.85 .
4 Zr 8j 14 Zr 4g 5.28 .
4 Zr 8j 15 Zr 4h 3.60 .
4 Zr 8j 16 Zr 4h 3.44 .
4 Zr 8j 17 Zr 4h 6.87 .
4 Zr 8j 18 Zr 4h 5.29 .
4 Zr 8j 19 Ni 4g 4.68 .
4 Zr 8j 20 Ni 4g 2.72 .
4 Zr 8j 21 Ni 4g 6.97 .
4 Zr 8j 22 Ni 4g 5.83 .
4 Zr 8j 23 P 8i 2.72 .
4 Zr 8j 24 P 8i 2.80 .
4 Zr 8j 25 P 8i 5.22 .
4 Zr 8j 26 P 8i 5.26 .
4 Zr 8j 27 P 8i 4.65 .
4 Zr 8j 28 P 8i 7.99 .
4 Zr 8j 29 P 8i 5.32 .
4 Zr 8j 30 P 8i 5.85 .
5 Zr 8j 6 Zr 8j 3.55 .
5 Zr 8j 7 Zr 8j 7.19 .
5 Zr 8j 8 Zr 8j 3.69 .
5 Zr 8j 9 Zr 8j 6.26 .
5 Zr 8j 10 Zr 8j 7.01 .
5 Zr 8j 11 Zr 4g 5.28 .
5 Zr 8j 12 Zr 4g 5.85 .
5 Zr 8j 13 Zr 4g 3.27 .
5 Zr 8j 14 Zr 4g 6.32 .
5 Zr 8j 15 Zr 4h 5.29 .
5 Zr 8j 16 Zr 4h 6.87 .
5 Zr 8j 17 Zr 4h 3.44 .
5 Zr 8j 18 Zr 4h 3.60 .
5 Zr 8j 19 Ni 4g 5.83 .
5 Zr 8j 20 Ni 4g 6.97 .
5 Zr 8j 21 Ni 4g 2.72 .
5 Zr 8j 22 Ni 4g 4.68 .
5 Zr 8j 23 P 8i 5.26 .
5 Zr 8j 24 P 8i 5.22 .
5 Zr 8j 25 P 8i 2.80 .
5 Zr 8j 26 P 8i 2.72 .
5 Zr 8j 27 P 8i 7.99 .
5 Zr 8j 28 P 8i 4.65 .
5 Zr 8j 29 P 8i 5.85 .
5 Zr 8j 30 P 8i 5.32 .
6 Zr 8j 7 Zr 8j 6.26 .
6 Zr 8j 8 Zr 8j 7.01 .
6 Zr 8j 9 Zr 8j 3.69 .
6 Zr 8j 10 Zr 8j 7.19 .
6 Zr 8j 11 Zr 4g 5.85 .
6 Zr 8j 12 Zr 4g 6.32 .
6 Zr 8j 13 Zr 4g 5.28 .
6 Zr 8j 14 Zr 4g 3.27 .
6 Zr 8j 15 Zr 4h 6.87 .
6 Zr 8j 16 Zr 4h 3.60 .
6 Zr 8j 17 Zr 4h 5.29 .
6 Zr 8j 18 Zr 4h 3.44 .
6 Zr 8j 19 Ni 4g 6.97 .
6 Zr 8j 20 Ni 4g 4.68 .
6 Zr 8j 21 Ni 4g 5.83 .
6 Zr 8j 22 Ni 4g 2.72 .
6 Zr 8j 23 P 8i 5.22 .
6 Zr 8j 24 P 8i 2.72 .
6 Zr 8j 25 P 8i 5.26 .
6 Zr 8j 26 P 8i 2.80 .
6 Zr 8j 27 P 8i 5.85 .
6 Zr 8j 28 P 8i 5.32 .
6 Zr 8j 29 P 8i 4.65 .
6 Zr 8j 30 P 8i 7.99 .
7 Zr 8j 8 Zr 8j 5.02 .
7 Zr 8j 9 Zr 8j 3.55 .
7 Zr 8j 10 Zr 8j 3.55 .
7 Zr 8j 11 Zr 4g 5.28 .
7 Zr 8j 12 Zr 4g 3.27 .
7 Zr 8j 13 Zr 4g 5.85 .
7 Zr 8j 14 Zr 4g 6.32 .
7 Zr 8j 15 Zr 4h 5.29 .
7 Zr 8j 16 Zr 4h 3.44 .
7 Zr 8j 17 Zr 4h 6.87 .
7 Zr 8j 18 Zr 4h 3.60 .
7 Zr 8j 19 Ni 4g 5.83 .
7 Zr 8j 20 Ni 4g 2.72 .
7 Zr 8j 21 Ni 4g 6.97 .
7 Zr 8j 22 Ni 4g 4.68 .
7 Zr 8j 23 P 8i 5.32 .
7 Zr 8j 24 P 8i 4.65 .
7 Zr 8j 25 P 8i 7.99 .
7 Zr 8j 26 P 8i 5.85 .
7 Zr 8j 27 P 8i 2.80 .
7 Zr 8j 28 P 8i 5.22 .
7 Zr 8j 29 P 8i 2.72 .
7 Zr 8j 30 P 8i 5.26 .
8 Zr 8j 9 Zr 8j 3.55 .
8 Zr 8j 10 Zr 8j 3.55 .
8 Zr 8j 11 Zr 4g 6.32 .
8 Zr 8j 12 Zr 4g 5.85 .
8 Zr 8j 13 Zr 4g 3.27 .
8 Zr 8j 14 Zr 4g 5.28 .
8 Zr 8j 15 Zr 4h 3.60 .
8 Zr 8j 16 Zr 4h 6.87 .
8 Zr 8j 17 Zr 4h 3.44 .
8 Zr 8j 18 Zr 4h 5.29 .
8 Zr 8j 19 Ni 4g 4.68 .
8 Zr 8j 20 Ni 4g 6.97 .
8 Zr 8j 21 Ni 4g 2.72 .
8 Zr 8j 22 Ni 4g 5.83 .
8 Zr 8j 23 P 8i 5.85 .
8 Zr 8j 24 P 8i 7.99 .
8 Zr 8j 25 P 8i 4.65 .
8 Zr 8j 26 P 8i 5.32 .
8 Zr 8j 27 P 8i 5.22 .
8 Zr 8j 28 P 8i 2.80 .
8 Zr 8j 29 P 8i 5.26 .
8 Zr 8j 30 P 8i 2.72 .
9 Zr 8j 10 Zr 8j 5.02 .
9 Zr 8j 11 Zr 4g 5.85 .
9 Zr 8j 12 Zr 4g 5.28 .
9 Zr 8j 13 Zr 4g 6.32 .
9 Zr 8j 14 Zr 4g 3.27 .
9 Zr 8j 15 Zr 4h 6.87 .
9 Zr 8j 16 Zr 4h 5.29 .
9 Zr 8j 17 Zr 4h 3.60 .
9 Zr 8j 18 Zr 4h 3.44 .
9 Zr 8j 19 Ni 4g 6.97 .
9 Zr 8j 20 Ni 4g 5.83 .
9 Zr 8j 21 Ni 4g 4.68 .
9 Zr 8j 22 Ni 4g 2.72 .
9 Zr 8j 23 P 8i 7.99 .
9 Zr 8j 24 P 8i 5.32 .
9 Zr 8j 25 P 8i 5.85 .
9 Zr 8j 26 P 8i 4.65 .
9 Zr 8j 27 P 8i 5.26 .
9 Zr 8j 28 P 8i 2.72 .
9 Zr 8j 29 P 8i 2.80 .
9 Zr 8j 30 P 8i 5.22 .
10 Zr 8j 11 Zr 4g 3.27 .
10 Zr 8j 12 Zr 4g 6.32 .
10 Zr 8j 13 Zr 4g 5.28 .
10 Zr 8j 14 Zr 4g 5.85 .
10 Zr 8j 15 Zr 4h 3.44 .
10 Zr 8j 16 Zr 4h 3.60 .
10 Zr 8j 17 Zr 4h 5.29 .
10 Zr 8j 18 Zr 4h 6.87 .
10 Zr 8j 19 Ni 4g 2.72 .
10 Zr 8j 20 Ni 4g 4.68 .
10 Zr 8j 21 Ni 4g 5.83 .
10 Zr 8j 22 Ni 4g 6.97 .
10 Zr 8j 23 P 8i 4.65 .
10 Zr 8j 24 P 8i 5.85 .
10 Zr 8j 25 P 8i 5.32 .
10 Zr 8j 26 P 8i 7.99 .
10 Zr 8j 27 P 8i 2.72 .
10 Zr 8j 28 P 8i 5.26 .
10 Zr 8j 29 P 8i 5.22 .
10 Zr 8j 30 P 8i 2.80 .
11 Zr 4g 12 Zr 4g 7.09 .
11 Zr 4g 13 Zr 4g 7.09 .
11 Zr 4g 14 Zr 4g 3.27 .
11 Zr 4g 15 Zr 4h 5.20 .
11 Zr 4g 16 Zr 4h 3.20 .
11 Zr 4g 17 Zr 4h 3.20 .
11 Zr 4g 18 Zr 4h 8.33 .
11 Zr 4g 19 Ni 4g 2.70 .
11 Zr 4g 20 Ni 4g 4.51 .
11 Zr 4g 21 Ni 4g 4.51 .
11 Zr 4g 22 Ni 4g 5.97 .
11 Zr 4g 23 P 8i 4.47 .
11 Zr 4g 24 P 8i 4.51 .
11 Zr 4g 25 P 8i 2.85 .
11 Zr 4g 26 P 8i 6.77 .
11 Zr 4g 27 P 8i 2.85 .
11 Zr 4g 28 P 8i 4.51 .
11 Zr 4g 29 P 8i 6.77 .
11 Zr 4g 30 P 8i 4.47 .
12 Zr 4g 13 Zr 4g 3.27 .
12 Zr 4g 14 Zr 4g 7.09 .
12 Zr 4g 15 Zr 4h 3.20 .
12 Zr 4g 16 Zr 4h 5.20 .
12 Zr 4g 17 Zr 4h 8.33 .
12 Zr 4g 18 Zr 4h 3.20 .
12 Zr 4g 19 Ni 4g 4.51 .
12 Zr 4g 20 Ni 4g 2.70 .
12 Zr 4g 21 Ni 4g 5.97 .
12 Zr 4g 22 Ni 4g 4.51 .
12 Zr 4g 23 P 8i 2.85 .
12 Zr 4g 24 P 8i 4.47 .
12 Zr 4g 25 P 8i 6.77 .
12 Zr 4g 26 P 8i 4.51 .
12 Zr 4g 27 P 8i 4.47 .
12 Zr 4g 28 P 8i 6.77 .
12 Zr 4g 29 P 8i 2.85 .
12 Zr 4g 30 P 8i 4.51 .
13 Zr 4g 14 Zr 4g 7.09 .
13 Zr 4g 15 Zr 4h 3.20 .
13 Zr 4g 16 Zr 4h 8.33 .
13 Zr 4g 17 Zr 4h 5.20 .
13 Zr 4g 18 Zr 4h 3.20 .
13 Zr 4g 19 Ni 4g 4.51 .
13 Zr 4g 20 Ni 4g 5.97 .
13 Zr 4g 21 Ni 4g 2.70 .
13 Zr 4g 22 Ni 4g 4.51 .
13 Zr 4g 23 P 8i 4.51 .
13 Zr 4g 24 P 8i 6.77 .
13 Zr 4g 25 P 8i 4.47 .
13 Zr 4g 26 P 8i 2.85 .
13 Zr 4g 27 P 8i 6.77 .
13 Zr 4g 28 P 8i 4.47 .
13 Zr 4g 29 P 8i 4.51 .
13 Zr 4g 30 P 8i 2.85 .
14 Zr 4g 15 Zr 4h 8.33 .
14 Zr 4g 16 Zr 4h 3.20 .
14 Zr 4g 17 Zr 4h 3.20 .
14 Zr 4g 18 Zr 4h 5.20 .
14 Zr 4g 19 Ni 4g 5.97 .
14 Zr 4g 20 Ni 4g 4.51 .
14 Zr 4g 21 Ni 4g 4.51 .
14 Zr 4g 22 Ni 4g 2.70 .
14 Zr 4g 23 P 8i 6.77 .
14 Zr 4g 24 P 8i 2.85 .
14 Zr 4g 25 P 8i 4.51 .
14 Zr 4g 26 P 8i 4.47 .
14 Zr 4g 27 P 8i 4.51 .
14 Zr 4g 28 P 8i 2.85 .
14 Zr 4g 29 P 8i 4.47 .
14 Zr 4g 30 P 8i 6.77 .
15 Zr 4h 16 Zr 4h 6.81 .
15 Zr 4h 17 Zr 4h 6.81 .
15 Zr 4h 18 Zr 4h 4.08 .
15 Zr 4h 19 Ni 4g 2.85 .
15 Zr 4h 20 Ni 4g 5.14 .
15 Zr 4h 21 Ni 4g 5.14 .
15 Zr 4h 22 Ni 4g 6.51 .
15 Zr 4h 23 P 8i 2.75 .
15 Zr 4h 24 P 8i 5.99 .
15 Zr 4h 25 P 8i 5.73 .
15 Zr 4h 26 P 8i 5.54 .
15 Zr 4h 27 P 8i 5.73 .
15 Zr 4h 28 P 8i 5.99 .
15 Zr 4h 29 P 8i 5.54 .
15 Zr 4h 30 P 8i 2.75 .
16 Zr 4h 17 Zr 4h 4.08 .
16 Zr 4h 18 Zr 4h 6.81 .
16 Zr 4h 19 Ni 4g 5.14 .
16 Zr 4h 20 Ni 4g 2.85 .
16 Zr 4h 21 Ni 4g 6.51 .
16 Zr 4h 22 Ni 4g 5.14 .
16 Zr 4h 23 P 8i 5.73 .
16 Zr 4h 24 P 8i 2.75 .
16 Zr 4h 25 P 8i 5.54 .
16 Zr 4h 26 P 8i 5.99 .
16 Zr 4h 27 P 8i 2.75 .
16 Zr 4h 28 P 8i 5.54 .
16 Zr 4h 29 P 8i 5.73 .
16 Zr 4h 30 P 8i 5.99 .
17 Zr 4h 18 Zr 4h 6.81 .
17 Zr 4h 19 Ni 4g 5.14 .
17 Zr 4h 20 Ni 4g 6.51 .
17 Zr 4h 21 Ni 4g 2.85 .
17 Zr 4h 22 Ni 4g 5.14 .
17 Zr 4h 23 P 8i 5.99 .
17 Zr 4h 24 P 8i 5.54 .
17 Zr 4h 25 P 8i 2.75 .
17 Zr 4h 26 P 8i 5.73 .
17 Zr 4h 27 P 8i 5.54 .
17 Zr 4h 28 P 8i 2.75 .
17 Zr 4h 29 P 8i 5.99 .
17 Zr 4h 30 P 8i 5.73 .
18 Zr 4h 19 Ni 4g 6.51 .
18 Zr 4h 20 Ni 4g 5.14 .
18 Zr 4h 21 Ni 4g 5.14 .
18 Zr 4h 22 Ni 4g 2.85 .
18 Zr 4h 23 P 8i 5.54 .
18 Zr 4h 24 P 8i 5.73 .
18 Zr 4h 25 P 8i 5.99 .
18 Zr 4h 26 P 8i 2.75 .
18 Zr 4h 27 P 8i 5.99 .
18 Zr 4h 28 P 8i 5.73 .
18 Zr 4h 29 P 8i 2.75 .
18 Zr 4h 30 P 8i 5.54 .
19 Ni 4g 20 Ni 4g 6.03 .
19 Ni 4g 21 Ni 4g 6.03 .
19 Ni 4g 22 Ni 4g 8.40 .
19 Ni 4g 23 P 8i 2.31 .
19 Ni 4g 24 P 8i 6.16 .
19 Ni 4g 25 P 8i 3.76 .
19 Ni 4g 26 P 8i 6.83 .
19 Ni 4g 27 P 8i 3.76 .
19 Ni 4g 28 P 8i 6.16 .
19 Ni 4g 29 P 8i 6.83 .
19 Ni 4g 30 P 8i 2.31 .
20 Ni 4g 21 Ni 4g 8.40 .
20 Ni 4g 22 Ni 4g 6.03 .
20 Ni 4g 23 P 8i 3.76 .
20 Ni 4g 24 P 8i 2.31 .
20 Ni 4g 25 P 8i 6.83 .
20 Ni 4g 26 P 8i 6.16 .
20 Ni 4g 27 P 8i 2.31 .
20 Ni 4g 28 P 8i 6.83 .
20 Ni 4g 29 P 8i 3.76 .
20 Ni 4g 30 P 8i 6.16 .
21 Ni 4g 22 Ni 4g 6.03 .
21 Ni 4g 23 P 8i 6.16 .
21 Ni 4g 24 P 8i 6.83 .
21 Ni 4g 25 P 8i 2.31 .
21 Ni 4g 26 P 8i 3.76 .
21 Ni 4g 27 P 8i 6.83 .
21 Ni 4g 28 P 8i 2.31 .
21 Ni 4g 29 P 8i 6.16 .
21 Ni 4g 30 P 8i 3.76 .
22 Ni 4g 23 P 8i 6.83 .
22 Ni 4g 24 P 8i 3.76 .
22 Ni 4g 25 P 8i 6.16 .
22 Ni 4g 26 P 8i 2.31 .
22 Ni 4g 27 P 8i 6.16 .
22 Ni 4g 28 P 8i 3.76 .
22 Ni 4g 29 P 8i 2.31 .
22 Ni 4g 30 P 8i 6.83 .
23 P 8i 24 P 8i 3.95 .
23 P 8i 25 P 8i 3.95 .
23 P 8i 26 P 8i 5.59 .
23 P 8i 27 P 8i 6.07 .
23 P 8i 28 P 8i 7.63 .
23 P 8i 29 P 8i 5.67 .
23 P 8i 30 P 8i 3.74 .
24 P 8i 25 P 8i 5.59 .
24 P 8i 26 P 8i 3.95 .
24 P 8i 27 P 8i 3.74 .
24 P 8i 28 P 8i 5.67 .
24 P 8i 29 P 8i 6.07 .
24 P 8i 30 P 8i 7.63 .
25 P 8i 26 P 8i 3.95 .
25 P 8i 27 P 8i 5.67 .
25 P 8i 28 P 8i 3.74 .
25 P 8i 29 P 8i 7.63 .
25 P 8i 30 P 8i 6.07 .
26 P 8i 27 P 8i 7.63 .
26 P 8i 28 P 8i 6.07 .
26 P 8i 29 P 8i 3.74 .
26 P 8i 30 P 8i 5.67 .
27 P 8i 28 P 8i 5.59 .
27 P 8i 29 P 8i 3.95 .
27 P 8i 30 P 8i 3.95 .
28 P 8i 29 P 8i 3.95 .
28 P 8i 30 P 8i 3.95 .
29 P 8i 30 P 8i 5.59 .
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-505278
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