Material:

Zr9(CoP2)2

ID:

MMD-1805

Explore database:

Compounds with the same formula: Zr9(CoP2)2 (1 entry found)
Compounds with the same elements: Zr-Co-P (7 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(CoP2)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)

12.1175

b (Å)

12.1175

c (Å)

3.6809

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

540.490

Density (g/cm3)

6.530

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-974.6 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(CoP2)2

1 entry found

Compounds with the same elements: Zr-Co-P

7 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-P system

No entries found

Binary compounds in Co-P system

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.07 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 8j 0.180899 0.104595 0.500000 -0.00 . .
2 Zr 8j 0.819101 0.895405 0.500000 -0.00 . .
3 Zr 8j 0.104595 0.819101 0.500000 -0.00 . .
4 Zr 8j 0.680899 0.395405 0.500000 -0.00 . .
5 Zr 8j 0.895405 0.180899 0.500000 -0.00 . .
6 Zr 8j 0.319101 0.604595 0.500000 -0.00 . .
7 Zr 8j 0.604595 0.680899 0.500000 -0.00 . .
8 Zr 8j 0.395405 0.319101 0.500000 -0.00 . .
9 Zr 4h 0.621671 0.121671 0.500000 -0.00 . .
10 Zr 4h 0.378329 0.878329 0.500000 -0.00 . .
11 Zr 4h 0.121671 0.378329 0.500000 -0.00 . .
12 Zr 4h 0.878329 0.621671 0.500000 -0.00 . .
13 Zr 2a 0.000000 0.000000 0.000000 -0.00 . .
14 Zr 2a 0.500000 0.500000 0.000000 -0.00 . .
15 Zr 4g 0.095832 0.595832 0.000000 -0.00 . .
16 Zr 4g 0.904168 0.404168 0.000000 -0.00 . .
17 Zr 4g 0.595832 0.904168 0.000000 -0.00 . .
18 Zr 4g 0.404168 0.095832 0.000000 -0.00 . .
19 Co 4g 0.749576 0.249576 0.000000 -0.01 . .
20 Co 4g 0.250424 0.750424 0.000000 -0.01 . .
21 Co 4g 0.249576 0.250424 0.000000 -0.01 . .
22 Co 4g 0.750424 0.749576 0.000000 -0.01 . .
23 P 8i 0.057246 0.224841 0.000000 0.00 . .
24 P 8i 0.942754 0.775159 0.000000 0.00 . .
25 P 8i 0.224841 0.942754 0.000000 0.00 . .
26 P 8i 0.557246 0.275159 0.000000 0.00 . .
27 P 8i 0.775159 0.057246 0.000000 0.00 . .
28 P 8i 0.442754 0.724841 0.000000 0.00 . .
29 P 8i 0.724841 0.557246 0.000000 0.00 . .
30 P 8i 0.275159 0.442754 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 8j 2 Zr 8j 5.06 .
1 Zr 8j 3 Zr 8j 3.58 .
1 Zr 8j 4 Zr 8j 7.01 .
1 Zr 8j 5 Zr 8j 3.58 .
1 Zr 8j 6 Zr 8j 6.29 .
1 Zr 8j 7 Zr 8j 7.26 .
1 Zr 8j 8 Zr 8j 3.68 .
1 Zr 8j 9 Zr 4h 5.35 .
1 Zr 8j 10 Zr 4h 3.64 .
1 Zr 8j 11 Zr 4h 3.39 .
1 Zr 8j 12 Zr 4h 6.91 .
1 Zr 8j 13 Zr 2a 3.13 .
1 Zr 8j 14 Zr 2a 6.43 .
1 Zr 8j 15 Zr 4g 6.32 .
1 Zr 8j 16 Zr 4g 5.27 .
1 Zr 8j 17 Zr 4g 5.88 .
1 Zr 8j 18 Zr 4g 3.27 .
1 Zr 8j 19 Co 4g 5.81 .
1 Zr 8j 20 Co 4g 4.75 .
1 Zr 8j 21 Co 4g 2.68 .
1 Zr 8j 22 Co 4g 7.01 .
1 Zr 8j 23 P 8i 2.78 .
1 Zr 8j 24 P 8i 5.26 .
1 Zr 8j 25 P 8i 2.74 .
1 Zr 8j 26 P 8i 5.33 .
1 Zr 8j 27 P 8i 5.28 .
1 Zr 8j 28 P 8i 5.88 .
1 Zr 8j 29 P 8i 8.00 .
1 Zr 8j 30 P 8i 4.63 .
2 Zr 8j 3 Zr 8j 3.58 .
2 Zr 8j 4 Zr 8j 6.29 .
2 Zr 8j 5 Zr 8j 3.58 .
2 Zr 8j 6 Zr 8j 7.01 .
2 Zr 8j 7 Zr 8j 3.68 .
2 Zr 8j 8 Zr 8j 7.26 .
2 Zr 8j 9 Zr 4h 3.64 .
2 Zr 8j 10 Zr 4h 5.35 .
2 Zr 8j 11 Zr 4h 6.91 .
2 Zr 8j 12 Zr 4h 3.39 .
2 Zr 8j 13 Zr 2a 3.13 .
2 Zr 8j 14 Zr 2a 6.43 .
2 Zr 8j 15 Zr 4g 5.27 .
2 Zr 8j 16 Zr 4g 6.32 .
2 Zr 8j 17 Zr 4g 3.27 .
2 Zr 8j 18 Zr 4g 5.88 .
2 Zr 8j 19 Co 4g 4.75 .
2 Zr 8j 20 Co 4g 5.81 .
2 Zr 8j 21 Co 4g 7.01 .
2 Zr 8j 22 Co 4g 2.68 .
2 Zr 8j 23 P 8i 5.26 .
2 Zr 8j 24 P 8i 2.78 .
2 Zr 8j 25 P 8i 5.28 .
2 Zr 8j 26 P 8i 5.88 .
2 Zr 8j 27 P 8i 2.74 .
2 Zr 8j 28 P 8i 5.33 .
2 Zr 8j 29 P 8i 4.63 .
2 Zr 8j 30 P 8i 8.00 .
3 Zr 8j 4 Zr 8j 7.26 .
3 Zr 8j 5 Zr 8j 5.06 .
3 Zr 8j 6 Zr 8j 3.68 .
3 Zr 8j 7 Zr 8j 6.29 .
3 Zr 8j 8 Zr 8j 7.01 .
3 Zr 8j 9 Zr 4h 6.91 .
3 Zr 8j 10 Zr 4h 3.39 .
3 Zr 8j 11 Zr 4h 5.35 .
3 Zr 8j 12 Zr 4h 3.64 .
3 Zr 8j 13 Zr 2a 3.13 .
3 Zr 8j 14 Zr 2a 6.43 .
3 Zr 8j 15 Zr 4g 3.27 .
3 Zr 8j 16 Zr 4g 5.88 .
3 Zr 8j 17 Zr 4g 6.32 .
3 Zr 8j 18 Zr 4g 5.27 .
3 Zr 8j 19 Co 4g 7.01 .
3 Zr 8j 20 Co 4g 2.68 .
3 Zr 8j 21 Co 4g 5.81 .
3 Zr 8j 22 Co 4g 4.75 .
3 Zr 8j 23 P 8i 5.28 .
3 Zr 8j 24 P 8i 2.74 .
3 Zr 8j 25 P 8i 2.78 .
3 Zr 8j 26 P 8i 8.00 .
3 Zr 8j 27 P 8i 5.26 .
3 Zr 8j 28 P 8i 4.63 .
3 Zr 8j 29 P 8i 5.88 .
3 Zr 8j 30 P 8i 5.33 .
4 Zr 8j 5 Zr 8j 3.68 .
4 Zr 8j 6 Zr 8j 5.06 .
4 Zr 8j 7 Zr 8j 3.58 .
4 Zr 8j 8 Zr 8j 3.58 .
4 Zr 8j 9 Zr 4h 3.39 .
4 Zr 8j 10 Zr 4h 6.91 .
4 Zr 8j 11 Zr 4h 5.35 .
4 Zr 8j 12 Zr 4h 3.64 .
4 Zr 8j 13 Zr 2a 6.43 .
4 Zr 8j 14 Zr 2a 3.13 .
4 Zr 8j 15 Zr 4g 5.88 .
4 Zr 8j 16 Zr 4g 3.27 .
4 Zr 8j 17 Zr 4g 6.32 .
4 Zr 8j 18 Zr 4g 5.27 .
4 Zr 8j 19 Co 4g 2.68 .
4 Zr 8j 20 Co 4g 7.01 .
4 Zr 8j 21 Co 4g 5.81 .
4 Zr 8j 22 Co 4g 4.75 .
4 Zr 8j 23 P 8i 5.33 .
4 Zr 8j 24 P 8i 5.88 .
4 Zr 8j 25 P 8i 8.00 .
4 Zr 8j 26 P 8i 2.78 .
4 Zr 8j 27 P 8i 4.63 .
4 Zr 8j 28 P 8i 5.26 .
4 Zr 8j 29 P 8i 2.74 .
4 Zr 8j 30 P 8i 5.28 .
5 Zr 8j 6 Zr 8j 7.26 .
5 Zr 8j 7 Zr 8j 7.01 .
5 Zr 8j 8 Zr 8j 6.29 .
5 Zr 8j 9 Zr 4h 3.39 .
5 Zr 8j 10 Zr 4h 6.91 .
5 Zr 8j 11 Zr 4h 3.64 .
5 Zr 8j 12 Zr 4h 5.35 .
5 Zr 8j 13 Zr 2a 3.13 .
5 Zr 8j 14 Zr 2a 6.43 .
5 Zr 8j 15 Zr 4g 5.88 .
5 Zr 8j 16 Zr 4g 3.27 .
5 Zr 8j 17 Zr 4g 5.27 .
5 Zr 8j 18 Zr 4g 6.32 .
5 Zr 8j 19 Co 4g 2.68 .
5 Zr 8j 20 Co 4g 7.01 .
5 Zr 8j 21 Co 4g 4.75 .
5 Zr 8j 22 Co 4g 5.81 .
5 Zr 8j 23 P 8i 2.74 .
5 Zr 8j 24 P 8i 5.28 .
5 Zr 8j 25 P 8i 5.26 .
5 Zr 8j 26 P 8i 4.63 .
5 Zr 8j 27 P 8i 2.78 .
5 Zr 8j 28 P 8i 8.00 .
5 Zr 8j 29 P 8i 5.33 .
5 Zr 8j 30 P 8i 5.88 .
6 Zr 8j 7 Zr 8j 3.58 .
6 Zr 8j 8 Zr 8j 3.58 .
6 Zr 8j 9 Zr 4h 6.91 .
6 Zr 8j 10 Zr 4h 3.39 .
6 Zr 8j 11 Zr 4h 3.64 .
6 Zr 8j 12 Zr 4h 5.35 .
6 Zr 8j 13 Zr 2a 6.43 .
6 Zr 8j 14 Zr 2a 3.13 .
6 Zr 8j 15 Zr 4g 3.27 .
6 Zr 8j 16 Zr 4g 5.88 .
6 Zr 8j 17 Zr 4g 5.27 .
6 Zr 8j 18 Zr 4g 6.32 .
6 Zr 8j 19 Co 4g 7.01 .
6 Zr 8j 20 Co 4g 2.68 .
6 Zr 8j 21 Co 4g 4.75 .
6 Zr 8j 22 Co 4g 5.81 .
6 Zr 8j 23 P 8i 5.88 .
6 Zr 8j 24 P 8i 5.33 .
6 Zr 8j 25 P 8i 4.63 .
6 Zr 8j 26 P 8i 5.26 .
6 Zr 8j 27 P 8i 8.00 .
6 Zr 8j 28 P 8i 2.78 .
6 Zr 8j 29 P 8i 5.28 .
6 Zr 8j 30 P 8i 2.74 .
7 Zr 8j 8 Zr 8j 5.06 .
7 Zr 8j 9 Zr 4h 5.35 .
7 Zr 8j 10 Zr 4h 3.64 .
7 Zr 8j 11 Zr 4h 6.91 .
7 Zr 8j 12 Zr 4h 3.39 .
7 Zr 8j 13 Zr 2a 6.43 .
7 Zr 8j 14 Zr 2a 3.13 .
7 Zr 8j 15 Zr 4g 6.32 .
7 Zr 8j 16 Zr 4g 5.27 .
7 Zr 8j 17 Zr 4g 3.27 .
7 Zr 8j 18 Zr 4g 5.88 .
7 Zr 8j 19 Co 4g 5.81 .
7 Zr 8j 20 Co 4g 4.75 .
7 Zr 8j 21 Co 4g 7.01 .
7 Zr 8j 22 Co 4g 2.68 .
7 Zr 8j 23 P 8i 8.00 .
7 Zr 8j 24 P 8i 4.63 .
7 Zr 8j 25 P 8i 5.88 .
7 Zr 8j 26 P 8i 5.28 .
7 Zr 8j 27 P 8i 5.33 .
7 Zr 8j 28 P 8i 2.74 .
7 Zr 8j 29 P 8i 2.78 .
7 Zr 8j 30 P 8i 5.26 .
8 Zr 8j 9 Zr 4h 3.64 .
8 Zr 8j 10 Zr 4h 5.35 .
8 Zr 8j 11 Zr 4h 3.39 .
8 Zr 8j 12 Zr 4h 6.91 .
8 Zr 8j 13 Zr 2a 6.43 .
8 Zr 8j 14 Zr 2a 3.13 .
8 Zr 8j 15 Zr 4g 5.27 .
8 Zr 8j 16 Zr 4g 6.32 .
8 Zr 8j 17 Zr 4g 5.88 .
8 Zr 8j 18 Zr 4g 3.27 .
8 Zr 8j 19 Co 4g 4.75 .
8 Zr 8j 20 Co 4g 5.81 .
8 Zr 8j 21 Co 4g 2.68 .
8 Zr 8j 22 Co 4g 7.01 .
8 Zr 8j 23 P 8i 4.63 .
8 Zr 8j 24 P 8i 8.00 .
8 Zr 8j 25 P 8i 5.33 .
8 Zr 8j 26 P 8i 2.74 .
8 Zr 8j 27 P 8i 5.88 .
8 Zr 8j 28 P 8i 5.28 .
8 Zr 8j 29 P 8i 5.26 .
8 Zr 8j 30 P 8i 2.78 .
9 Zr 4h 10 Zr 4h 4.17 .
9 Zr 4h 11 Zr 4h 6.81 .
9 Zr 4h 12 Zr 4h 6.81 .
9 Zr 4h 13 Zr 2a 5.16 .
9 Zr 4h 14 Zr 2a 5.16 .
9 Zr 4h 15 Zr 4g 8.33 .
9 Zr 4h 16 Zr 4g 5.18 .
9 Zr 4h 17 Zr 4g 3.23 .
9 Zr 4h 18 Zr 4g 3.23 .
9 Zr 4h 19 Co 4g 2.86 .
9 Zr 4h 20 Co 4g 6.62 .
9 Zr 4h 21 Co 4g 5.11 .
9 Zr 4h 22 Co 4g 5.11 .
9 Zr 4h 23 P 8i 5.73 .
9 Zr 4h 24 P 8i 6.01 .
9 Zr 4h 25 P 8i 5.59 .
9 Zr 4h 26 P 8i 2.73 .
9 Zr 4h 27 P 8i 2.73 .
9 Zr 4h 28 P 8i 5.59 .
9 Zr 4h 29 P 8i 5.73 .
9 Zr 4h 30 P 8i 6.01 .
10 Zr 4h 11 Zr 4h 6.81 .
10 Zr 4h 12 Zr 4h 6.81 .
10 Zr 4h 13 Zr 2a 5.16 .
10 Zr 4h 14 Zr 2a 5.16 .
10 Zr 4h 15 Zr 4g 5.18 .
10 Zr 4h 16 Zr 4g 8.33 .
10 Zr 4h 17 Zr 4g 3.23 .
10 Zr 4h 18 Zr 4g 3.23 .
10 Zr 4h 19 Co 4g 6.62 .
10 Zr 4h 20 Co 4g 2.86 .
10 Zr 4h 21 Co 4g 5.11 .
10 Zr 4h 22 Co 4g 5.11 .
10 Zr 4h 23 P 8i 6.01 .
10 Zr 4h 24 P 8i 5.73 .
10 Zr 4h 25 P 8i 2.73 .
10 Zr 4h 26 P 8i 5.59 .
10 Zr 4h 27 P 8i 5.59 .
10 Zr 4h 28 P 8i 2.73 .
10 Zr 4h 29 P 8i 6.01 .
10 Zr 4h 30 P 8i 5.73 .
11 Zr 4h 12 Zr 4h 4.17 .
11 Zr 4h 13 Zr 2a 5.16 .
11 Zr 4h 14 Zr 2a 5.16 .
11 Zr 4h 15 Zr 4g 3.23 .
11 Zr 4h 16 Zr 4g 3.23 .
11 Zr 4h 17 Zr 4g 8.33 .
11 Zr 4h 18 Zr 4g 5.18 .
11 Zr 4h 19 Co 4g 5.11 .
11 Zr 4h 20 Co 4g 5.11 .
11 Zr 4h 21 Co 4g 2.86 .
11 Zr 4h 22 Co 4g 6.62 .
11 Zr 4h 23 P 8i 2.73 .
11 Zr 4h 24 P 8i 5.59 .
11 Zr 4h 25 P 8i 5.73 .
11 Zr 4h 26 P 8i 5.73 .
11 Zr 4h 27 P 8i 6.01 .
11 Zr 4h 28 P 8i 6.01 .
11 Zr 4h 29 P 8i 5.59 .
11 Zr 4h 30 P 8i 2.73 .
12 Zr 4h 13 Zr 2a 5.16 .
12 Zr 4h 14 Zr 2a 5.16 .
12 Zr 4h 15 Zr 4g 3.23 .
12 Zr 4h 16 Zr 4g 3.23 .
12 Zr 4h 17 Zr 4g 5.18 .
12 Zr 4h 18 Zr 4g 8.33 .
12 Zr 4h 19 Co 4g 5.11 .
12 Zr 4h 20 Co 4g 5.11 .
12 Zr 4h 21 Co 4g 6.62 .
12 Zr 4h 22 Co 4g 2.86 .
12 Zr 4h 23 P 8i 5.59 .
12 Zr 4h 24 P 8i 2.73 .
12 Zr 4h 25 P 8i 6.01 .
12 Zr 4h 26 P 8i 6.01 .
12 Zr 4h 27 P 8i 5.73 .
12 Zr 4h 28 P 8i 5.73 .
12 Zr 4h 29 P 8i 2.73 .
12 Zr 4h 30 P 8i 5.59 .
13 Zr 2a 14 Zr 2a 8.57 .
13 Zr 2a 15 Zr 4g 5.03 .
13 Zr 2a 16 Zr 4g 5.03 .
13 Zr 2a 17 Zr 4g 5.03 .
13 Zr 2a 18 Zr 4g 5.03 .
13 Zr 2a 19 Co 4g 4.28 .
13 Zr 2a 20 Co 4g 4.28 .
13 Zr 2a 21 Co 4g 4.28 .
13 Zr 2a 22 Co 4g 4.28 .
13 Zr 2a 23 P 8i 2.81 .
13 Zr 2a 24 P 8i 2.81 .
13 Zr 2a 25 P 8i 2.81 .
13 Zr 2a 26 P 8i 6.32 .
13 Zr 2a 27 P 8i 2.81 .
13 Zr 2a 28 P 8i 6.32 .
13 Zr 2a 29 P 8i 6.32 .
13 Zr 2a 30 P 8i 6.32 .
14 Zr 2a 15 Zr 4g 5.03 .
14 Zr 2a 16 Zr 4g 5.03 .
14 Zr 2a 17 Zr 4g 5.03 .
14 Zr 2a 18 Zr 4g 5.03 .
14 Zr 2a 19 Co 4g 4.28 .
14 Zr 2a 20 Co 4g 4.28 .
14 Zr 2a 21 Co 4g 4.28 .
14 Zr 2a 22 Co 4g 4.28 .
14 Zr 2a 23 P 8i 6.32 .
14 Zr 2a 24 P 8i 6.32 .
14 Zr 2a 25 P 8i 6.32 .
14 Zr 2a 26 P 8i 2.81 .
14 Zr 2a 27 P 8i 6.32 .
14 Zr 2a 28 P 8i 2.81 .
14 Zr 2a 29 P 8i 2.81 .
14 Zr 2a 30 P 8i 2.81 .
15 Zr 4g 16 Zr 4g 3.28 .
15 Zr 4g 17 Zr 4g 7.12 .
15 Zr 4g 18 Zr 4g 7.12 .
15 Zr 4g 19 Co 4g 5.93 .
15 Zr 4g 20 Co 4g 2.65 .
15 Zr 4g 21 Co 4g 4.58 .
15 Zr 4g 22 Co 4g 4.58 .
15 Zr 4g 23 P 8i 4.52 .
15 Zr 4g 24 P 8i 2.86 .
15 Zr 4g 25 P 8i 4.49 .
15 Zr 4g 26 P 8i 6.81 .
15 Zr 4g 27 P 8i 6.81 .
15 Zr 4g 28 P 8i 4.49 .
15 Zr 4g 29 P 8i 4.52 .
15 Zr 4g 30 P 8i 2.86 .
16 Zr 4g 17 Zr 4g 7.12 .
16 Zr 4g 18 Zr 4g 7.12 .
16 Zr 4g 19 Co 4g 2.65 .
16 Zr 4g 20 Co 4g 5.93 .
16 Zr 4g 21 Co 4g 4.58 .
16 Zr 4g 22 Co 4g 4.58 .
16 Zr 4g 23 P 8i 2.86 .
16 Zr 4g 24 P 8i 4.52 .
16 Zr 4g 25 P 8i 6.81 .
16 Zr 4g 26 P 8i 4.49 .
16 Zr 4g 27 P 8i 4.49 .
16 Zr 4g 28 P 8i 6.81 .
16 Zr 4g 29 P 8i 2.86 .
16 Zr 4g 30 P 8i 4.52 .
17 Zr 4g 18 Zr 4g 3.28 .
17 Zr 4g 19 Co 4g 4.58 .
17 Zr 4g 20 Co 4g 4.58 .
17 Zr 4g 21 Co 4g 5.93 .
17 Zr 4g 22 Co 4g 2.65 .
17 Zr 4g 23 P 8i 6.81 .
17 Zr 4g 24 P 8i 4.49 .
17 Zr 4g 25 P 8i 4.52 .
17 Zr 4g 26 P 8i 4.52 .
17 Zr 4g 27 P 8i 2.86 .
17 Zr 4g 28 P 8i 2.86 .
17 Zr 4g 29 P 8i 4.49 .
17 Zr 4g 30 P 8i 6.81 .
18 Zr 4g 19 Co 4g 4.58 .
18 Zr 4g 20 Co 4g 4.58 .
18 Zr 4g 21 Co 4g 2.65 .
18 Zr 4g 22 Co 4g 5.93 .
18 Zr 4g 23 P 8i 4.49 .
18 Zr 4g 24 P 8i 6.81 .
18 Zr 4g 25 P 8i 2.86 .
18 Zr 4g 26 P 8i 2.86 .
18 Zr 4g 27 P 8i 4.52 .
18 Zr 4g 28 P 8i 4.52 .
18 Zr 4g 29 P 8i 6.81 .
18 Zr 4g 30 P 8i 4.49 .
19 Co 4g 20 Co 4g 8.55 .
19 Co 4g 21 Co 4g 6.06 .
19 Co 4g 22 Co 4g 6.06 .
19 Co 4g 23 P 8i 3.74 .
19 Co 4g 24 P 8i 6.21 .
19 Co 4g 25 P 8i 6.85 .
19 Co 4g 26 P 8i 2.35 .
19 Co 4g 27 P 8i 2.35 .
19 Co 4g 28 P 8i 6.85 .
19 Co 4g 29 P 8i 3.74 .
19 Co 4g 30 P 8i 6.21 .
20 Co 4g 21 Co 4g 6.06 .
20 Co 4g 22 Co 4g 6.06 .
20 Co 4g 23 P 8i 6.21 .
20 Co 4g 24 P 8i 3.74 .
20 Co 4g 25 P 8i 2.35 .
20 Co 4g 26 P 8i 6.85 .
20 Co 4g 27 P 8i 6.85 .
20 Co 4g 28 P 8i 2.35 .
20 Co 4g 29 P 8i 6.21 .
20 Co 4g 30 P 8i 3.74 .
21 Co 4g 22 Co 4g 8.55 .
21 Co 4g 23 P 8i 2.35 .
21 Co 4g 24 P 8i 6.85 .
21 Co 4g 25 P 8i 3.74 .
21 Co 4g 26 P 8i 3.74 .
21 Co 4g 27 P 8i 6.21 .
21 Co 4g 28 P 8i 6.21 .
21 Co 4g 29 P 8i 6.85 .
21 Co 4g 30 P 8i 2.35 .
22 Co 4g 23 P 8i 6.85 .
22 Co 4g 24 P 8i 2.35 .
22 Co 4g 25 P 8i 6.21 .
22 Co 4g 26 P 8i 6.21 .
22 Co 4g 27 P 8i 3.74 .
22 Co 4g 28 P 8i 3.74 .
22 Co 4g 29 P 8i 2.35 .
22 Co 4g 30 P 8i 6.85 .
23 P 8i 24 P 8i 5.62 .
23 P 8i 25 P 8i 3.98 .
23 P 8i 26 P 8i 6.09 .
23 P 8i 27 P 8i 3.98 .
23 P 8i 28 P 8i 7.65 .
23 P 8i 29 P 8i 5.70 .
23 P 8i 30 P 8i 3.73 .
24 P 8i 25 P 8i 3.98 .
24 P 8i 26 P 8i 7.65 .
24 P 8i 27 P 8i 3.98 .
24 P 8i 28 P 8i 6.09 .
24 P 8i 29 P 8i 3.73 .
24 P 8i 30 P 8i 5.70 .
25 P 8i 26 P 8i 5.70 .
25 P 8i 27 P 8i 5.62 .
25 P 8i 28 P 8i 3.73 .
25 P 8i 29 P 8i 7.65 .
25 P 8i 30 P 8i 6.09 .
26 P 8i 27 P 8i 3.73 .
26 P 8i 28 P 8i 5.62 .
26 P 8i 29 P 8i 3.98 .
26 P 8i 30 P 8i 3.98 .
27 P 8i 28 P 8i 5.70 .
27 P 8i 29 P 8i 6.09 .
27 P 8i 30 P 8i 7.65 .
28 P 8i 29 P 8i 3.98 .
28 P 8i 30 P 8i 3.98 .
29 P 8i 30 P 8i 5.62 .
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-1207414
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