Material:

Zr2Co4P3

ID:

MMD-1953

Explore database:

Compounds with the same formula: Zr2Co4P3 (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

hexagonal

Space group number

189

Hermann-Mauguin

P-62m

Hall

P -6 -2

Point group

-6m2

Structure data:

Normalized formula

Zr2Co4P3

The number of formula units per unit cell

4

The total number of atoms per unit cell

36

The number of inequivalent sites per unit cell

10

Structure search

MP

Lattice parameters:

a (Å)

12.1197

b (Å)

12.1197

c (Å)

3.6697

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

466.809

Density (g/cm3)

7.272

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1034.9 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: Zr2Co4P3

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

1.87 μB/cell

Averaged magnetic moment

0.05 μB/atom

Magnetic polarization, Js = μ0Ms

0.05 T (= 39.8 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 3f 0.443542 0.443542 0.000000 -0.01 . .
2 Zr 3f 0.556458 0.000000 0.000000 -0.01 . .
3 Zr 3f 0.000000 0.556458 0.000000 -0.01 . .
4 Zr 2c 0.666667 0.333333 0.000000 0.00 . .
5 Zr 2c 0.333333 0.666667 0.000000 0.00 . .
6 Zr 3g 0.823155 0.823155 0.500000 -0.00 . .
7 Zr 3g 0.176845 0.000000 0.500000 -0.00 . .
8 Zr 3g 0.000000 0.176845 0.500000 -0.00 . .
9 Co 6j 0.192914 0.372134 0.000000 0.17 . .
10 Co 6j 0.179220 0.807086 0.000000 0.17 . .
11 Co 6j 0.820780 0.627866 0.000000 0.17 . .
12 Co 6j 0.807086 0.179220 0.000000 0.17 . .
13 Co 6j 0.372134 0.192914 0.000000 0.17 . .
14 Co 6j 0.125827 0.480619 0.500000 0.04 . .
15 Co 6k 0.354792 0.874173 0.500000 0.04 . .
16 Co 6k 0.519381 0.645208 0.500000 0.04 . .
17 Co 6k 0.645208 0.519381 0.500000 0.04 . .
18 Co 6k 0.874173 0.354792 0.500000 0.04 . .
19 Co 6k 0.480619 0.125827 0.500000 0.04 . .
20 Co 6k 0.000000 0.000000 0.000000 -0.04 . .
21 Co 1a 0.722859 0.000000 0.500000 0.26 . .
22 Co 3g 0.000000 0.722859 0.500000 0.26 . .
23 Co 3g 0.627866 0.820780 0.000000 0.17 . .
24 Co 3g 0.277141 0.277141 0.500000 0.26 . .
25 P 3f 0.654220 0.654220 0.000000 0.00 . .
26 P 3f 0.345780 0.000000 0.000000 0.00 . .
27 P 3f 0.000000 0.345780 0.000000 0.00 . .
28 P 6k 0.481334 0.307592 0.500000 0.00 . .
29 P 6k 0.692408 0.173742 0.500000 0.00 . .
30 P 6k 0.826258 0.518666 0.500000 0.00 . .
31 P 6k 0.518666 0.826258 0.500000 0.00 . .
32 P 6k 0.173742 0.692408 0.500000 0.00 . .
33 P 6k 0.824354 0.000000 0.000000 -0.00 . .
34 P 3f 0.000000 0.824354 0.000000 -0.00 . .
35 P 3f 0.307592 0.481334 0.500000 0.00 . .
36 P 3f 0.175646 0.175646 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 3f 2 Zr 3f 6.17 .
1 Zr 3f 3 Zr 3f 6.17 .
1 Zr 3f 4 Zr 2c 3.56 .
1 Zr 3f 5 Zr 2c 3.56 .
1 Zr 3f 6 Zr 3g 4.95 .
1 Zr 3f 7 Zr 3g 5.03 .
1 Zr 3f 8 Zr 3g 5.03 .
1 Zr 3f 9 Co 6j 2.71 .
1 Zr 3f 10 Co 6j 6.62 .
1 Zr 3f 11 Co 6j 3.96 .
1 Zr 3f 12 Co 6j 6.62 .
1 Zr 3f 13 Co 6j 2.71 .
1 Zr 3f 14 Co 6j 4.49 .
1 Zr 3f 15 Co 6k 6.11 .
1 Zr 3f 16 Co 6k 2.82 .
1 Zr 3f 17 Co 6k 2.82 .
1 Zr 3f 18 Co 6k 6.11 .
1 Zr 3f 19 Co 6k 4.49 .
1 Zr 3f 20 Co 6k 5.38 .
1 Zr 3f 21 Co 1a 6.12 .
1 Zr 3f 22 Co 3g 6.12 .
1 Zr 3f 23 Co 3g 3.96 .
1 Zr 3f 24 Co 3g 2.73 .
1 Zr 3f 25 P 3f 2.55 .
1 Zr 3f 26 P 3f 4.89 .
1 Zr 3f 27 P 3f 4.89 .
1 Zr 3f 28 P 6k 2.65 .
1 Zr 3f 29 P 6k 5.75 .
1 Zr 3f 30 P 6k 4.64 .
1 Zr 3f 31 P 6k 4.64 .
1 Zr 3f 32 P 6k 5.75 .
1 Zr 3f 33 P 6k 5.97 .
1 Zr 3f 34 P 3f 5.97 .
1 Zr 3f 35 P 3f 2.65 .
1 Zr 3f 36 P 3f 3.25 .
2 Zr 3f 3 Zr 3f 6.17 .
2 Zr 3f 4 Zr 2c 3.56 .
2 Zr 3f 5 Zr 2c 3.56 .
2 Zr 3f 6 Zr 3g 5.03 .
2 Zr 3f 7 Zr 3g 4.95 .
2 Zr 3f 8 Zr 3g 5.03 .
2 Zr 3f 9 Co 6j 6.62 .
2 Zr 3f 10 Co 6j 3.96 .
2 Zr 3f 11 Co 6j 6.62 .
2 Zr 3f 12 Co 6j 2.71 .
2 Zr 3f 13 Co 6j 3.96 .
2 Zr 3f 14 Co 6j 6.11 .
2 Zr 3f 15 Co 6k 2.82 .
2 Zr 3f 16 Co 6k 4.49 .
2 Zr 3f 17 Co 6k 6.11 .
2 Zr 3f 18 Co 6k 4.49 .
2 Zr 3f 19 Co 6k 2.82 .
2 Zr 3f 20 Co 6k 5.38 .
2 Zr 3f 21 Co 1a 2.73 .
2 Zr 3f 22 Co 3g 6.12 .
2 Zr 3f 23 Co 3g 2.71 .
2 Zr 3f 24 Co 3g 6.12 .
2 Zr 3f 25 P 3f 4.89 .
2 Zr 3f 26 P 3f 2.55 .
2 Zr 3f 27 P 3f 4.89 .
2 Zr 3f 28 P 6k 4.64 .
2 Zr 3f 29 P 6k 2.65 .
2 Zr 3f 30 P 6k 5.75 .
2 Zr 3f 31 P 6k 2.65 .
2 Zr 3f 32 P 6k 4.64 .
2 Zr 3f 33 P 6k 3.25 .
2 Zr 3f 34 P 3f 5.97 .
2 Zr 3f 35 P 3f 5.75 .
2 Zr 3f 36 P 3f 5.97 .
3 Zr 3f 4 Zr 2c 3.56 .
3 Zr 3f 5 Zr 2c 3.56 .
3 Zr 3f 6 Zr 3g 5.03 .
3 Zr 3f 7 Zr 3g 5.03 .
3 Zr 3f 8 Zr 3g 4.95 .
3 Zr 3f 9 Co 6j 3.96 .
3 Zr 3f 10 Co 6j 2.71 .
3 Zr 3f 11 Co 6j 2.71 .
3 Zr 3f 12 Co 6j 3.96 .
3 Zr 3f 13 Co 6j 6.62 .
3 Zr 3f 14 Co 6j 2.82 .
3 Zr 3f 15 Co 6k 4.49 .
3 Zr 3f 16 Co 6k 6.11 .
3 Zr 3f 17 Co 6k 4.49 .
3 Zr 3f 18 Co 6k 2.82 .
3 Zr 3f 19 Co 6k 6.11 .
3 Zr 3f 20 Co 6k 5.38 .
3 Zr 3f 21 Co 1a 6.12 .
3 Zr 3f 22 Co 3g 2.73 .
3 Zr 3f 23 Co 3g 6.62 .
3 Zr 3f 24 Co 3g 6.12 .
3 Zr 3f 25 P 3f 4.89 .
3 Zr 3f 26 P 3f 4.89 .
3 Zr 3f 27 P 3f 2.55 .
3 Zr 3f 28 P 6k 5.75 .
3 Zr 3f 29 P 6k 4.64 .
3 Zr 3f 30 P 6k 2.65 .
3 Zr 3f 31 P 6k 5.75 .
3 Zr 3f 32 P 6k 2.65 .
3 Zr 3f 33 P 6k 5.97 .
3 Zr 3f 34 P 3f 3.25 .
3 Zr 3f 35 P 3f 4.64 .
3 Zr 3f 36 P 3f 5.97 .
4 Zr 2c 5 Zr 2c 7.00 .
4 Zr 2c 6 Zr 3g 5.56 .
4 Zr 2c 7 Zr 3g 5.56 .
4 Zr 2c 8 Zr 3g 5.56 .
4 Zr 2c 9 Co 6j 5.99 .
4 Zr 2c 10 Co 6j 5.99 .
4 Zr 2c 11 Co 6j 3.09 .
4 Zr 2c 12 Co 6j 3.09 .
4 Zr 2c 13 Co 6j 3.09 .
4 Zr 2c 14 Co 6j 5.25 .
4 Zr 2c 15 Co 6k 5.25 .
4 Zr 2c 16 Co 6k 5.25 .
4 Zr 2c 17 Co 6k 3.02 .
4 Zr 2c 18 Co 6k 3.02 .
4 Zr 2c 19 Co 6k 3.02 .
4 Zr 2c 20 Co 6k 7.00 .
4 Zr 2c 21 Co 1a 4.79 .
4 Zr 2c 22 Co 3g 4.79 .
4 Zr 2c 23 Co 3g 5.99 .
4 Zr 2c 24 Co 3g 4.79 .
4 Zr 2c 25 P 3f 3.97 .
4 Zr 2c 26 P 3f 3.97 .
4 Zr 2c 27 P 3f 3.97 .
4 Zr 2c 28 P 6k 2.79 .
4 Zr 2c 29 P 6k 2.79 .
4 Zr 2c 30 P 6k 2.79 .
4 Zr 2c 31 P 6k 5.77 .
4 Zr 2c 32 P 6k 5.77 .
4 Zr 2c 33 P 6k 5.26 .
4 Zr 2c 34 P 3f 5.26 .
4 Zr 2c 35 P 3f 5.77 .
4 Zr 2c 36 P 3f 5.26 .
5 Zr 2c 6 Zr 3g 5.56 .
5 Zr 2c 7 Zr 3g 5.56 .
5 Zr 2c 8 Zr 3g 5.56 .
5 Zr 2c 9 Co 6j 3.09 .
5 Zr 2c 10 Co 6j 3.09 .
5 Zr 2c 11 Co 6j 5.99 .
5 Zr 2c 12 Co 6j 5.99 .
5 Zr 2c 13 Co 6j 5.99 .
5 Zr 2c 14 Co 6j 3.02 .
5 Zr 2c 15 Co 6k 3.02 .
5 Zr 2c 16 Co 6k 3.02 .
5 Zr 2c 17 Co 6k 5.25 .
5 Zr 2c 18 Co 6k 5.25 .
5 Zr 2c 19 Co 6k 5.25 .
5 Zr 2c 20 Co 6k 7.00 .
5 Zr 2c 21 Co 1a 4.79 .
5 Zr 2c 22 Co 3g 4.79 .
5 Zr 2c 23 Co 3g 3.09 .
5 Zr 2c 24 Co 3g 4.79 .
5 Zr 2c 25 P 3f 3.97 .
5 Zr 2c 26 P 3f 3.97 .
5 Zr 2c 27 P 3f 3.97 .
5 Zr 2c 28 P 6k 5.77 .
5 Zr 2c 29 P 6k 5.77 .
5 Zr 2c 30 P 6k 5.77 .
5 Zr 2c 31 P 6k 2.79 .
5 Zr 2c 32 P 6k 2.79 .
5 Zr 2c 33 P 6k 5.26 .
5 Zr 2c 34 P 3f 5.26 .
5 Zr 2c 35 P 3f 2.79 .
5 Zr 2c 36 P 3f 5.26 .
6 Zr 3g 7 Zr 3g 3.71 .
6 Zr 3g 8 Zr 3g 3.71 .
6 Zr 3g 9 Co 6j 6.16 .
6 Zr 3g 10 Co 6j 4.78 .
6 Zr 3g 11 Co 6j 2.98 .
6 Zr 3g 12 Co 6j 4.78 .
6 Zr 3g 13 Co 6j 6.16 .
6 Zr 3g 14 Co 6j 6.78 .
6 Zr 3g 15 Co 6k 6.01 .
6 Zr 3g 16 Co 6k 3.20 .
6 Zr 3g 17 Co 6k 3.20 .
6 Zr 3g 18 Co 6k 6.01 .
6 Zr 3g 19 Co 6k 6.78 .
6 Zr 3g 20 Co 6k 2.82 .
6 Zr 3g 21 Co 1a 2.95 .
6 Zr 3g 22 Co 3g 2.95 .
6 Zr 3g 23 Co 3g 2.98 .
6 Zr 3g 24 Co 3g 5.50 .
6 Zr 3g 25 P 3f 2.75 .
6 Zr 3g 26 P 3f 5.87 .
6 Zr 3g 27 P 3f 5.87 .
6 Zr 3g 28 P 6k 5.51 .
6 Zr 3g 29 P 6k 5.22 .
6 Zr 3g 30 P 6k 3.71 .
6 Zr 3g 31 P 6k 3.71 .
6 Zr 3g 32 P 6k 5.22 .
6 Zr 3g 33 P 6k 2.82 .
6 Zr 3g 34 P 3f 2.82 .
6 Zr 3g 35 P 3f 5.51 .
6 Zr 3g 36 P 3f 4.65 .
7 Zr 3g 8 Zr 3g 3.71 .
7 Zr 3g 9 Co 6j 4.78 .
7 Zr 3g 10 Co 6j 2.98 .
7 Zr 3g 11 Co 6j 4.78 .
7 Zr 3g 12 Co 6j 6.16 .
7 Zr 3g 13 Co 6j 2.98 .
7 Zr 3g 14 Co 6j 6.01 .
7 Zr 3g 15 Co 6k 3.20 .
7 Zr 3g 16 Co 6k 6.78 .
7 Zr 3g 17 Co 6k 6.01 .
7 Zr 3g 18 Co 6k 6.78 .
7 Zr 3g 19 Co 6k 3.20 .
7 Zr 3g 20 Co 6k 2.82 .
7 Zr 3g 21 Co 1a 5.50 .
7 Zr 3g 22 Co 3g 2.95 .
7 Zr 3g 23 Co 3g 6.16 .
7 Zr 3g 24 Co 3g 2.95 .
7 Zr 3g 25 P 3f 5.87 .
7 Zr 3g 26 P 3f 2.75 .
7 Zr 3g 27 P 3f 5.87 .
7 Zr 3g 28 P 6k 3.71 .
7 Zr 3g 29 P 6k 5.51 .
7 Zr 3g 30 P 6k 5.22 .
7 Zr 3g 31 P 6k 5.51 .
7 Zr 3g 32 P 6k 3.71 .
7 Zr 3g 33 P 6k 4.65 .
7 Zr 3g 34 P 3f 2.82 .
7 Zr 3g 35 P 3f 5.22 .
7 Zr 3g 36 P 3f 2.82 .
8 Zr 3g 9 Co 6j 2.98 .
8 Zr 3g 10 Co 6j 6.16 .
8 Zr 3g 11 Co 6j 6.16 .
8 Zr 3g 12 Co 6j 2.98 .
8 Zr 3g 13 Co 6j 4.78 .
8 Zr 3g 14 Co 6j 3.20 .
8 Zr 3g 15 Co 6k 6.78 .
8 Zr 3g 16 Co 6k 6.01 .
8 Zr 3g 17 Co 6k 6.78 .
8 Zr 3g 18 Co 6k 3.20 .
8 Zr 3g 19 Co 6k 6.01 .
8 Zr 3g 20 Co 6k 2.82 .
8 Zr 3g 21 Co 1a 2.95 .
8 Zr 3g 22 Co 3g 5.50 .
8 Zr 3g 23 Co 3g 4.78 .
8 Zr 3g 24 Co 3g 2.95 .
8 Zr 3g 25 P 3f 5.87 .
8 Zr 3g 26 P 3f 5.87 .
8 Zr 3g 27 P 3f 2.75 .
8 Zr 3g 28 P 6k 5.22 .
8 Zr 3g 29 P 6k 3.71 .
8 Zr 3g 30 P 6k 5.51 .
8 Zr 3g 31 P 6k 5.22 .
8 Zr 3g 32 P 6k 5.51 .
8 Zr 3g 33 P 6k 2.82 .
8 Zr 3g 34 P 3f 4.65 .
8 Zr 3g 35 P 3f 3.71 .
8 Zr 3g 36 P 3f 2.82 .
9 Co 6j 10 Co 6j 5.36 .
9 Co 6j 11 Co 6j 6.63 .
9 Co 6j 12 Co 6j 4.05 .
9 Co 6j 13 Co 6j 3.76 .
9 Co 6j 14 Co 6j 2.61 .
9 Co 6j 15 Co 6k 5.68 .
9 Co 6j 16 Co 6k 4.11 .
9 Co 6j 17 Co 6k 5.18 .
9 Co 6j 18 Co 6k 4.19 .
9 Co 6j 19 Co 6k 5.90 .
9 Co 6j 20 Co 6k 3.91 .
9 Co 6j 21 Co 1a 5.52 .
9 Co 6j 22 Co 3g 6.07 .
9 Co 6j 23 Co 3g 5.36 .
9 Co 6j 24 Co 3g 2.63 .
9 Co 6j 25 P 3f 4.88 .
9 Co 6j 26 P 3f 5.67 .
9 Co 6j 27 P 3f 2.20 .
9 Co 6j 28 P 6k 4.35 .
9 Co 6j 29 P 6k 5.60 .
9 Co 6j 30 P 6k 5.84 .
9 Co 6j 31 P 6k 5.25 .
9 Co 6j 32 P 6k 4.40 .
9 Co 6j 33 P 6k 4.49 .
9 Co 6j 34 P 3f 5.83 .
9 Co 6j 35 P 3f 2.28 .
9 Co 6j 36 P 3f 2.28 .
10 Co 6j 11 Co 6j 3.76 .
10 Co 6j 12 Co 6j 6.63 .
10 Co 6j 13 Co 6j 4.05 .
10 Co 6j 14 Co 6j 4.11 .
10 Co 6j 15 Co 6k 2.61 .
10 Co 6j 16 Co 6k 5.68 .
10 Co 6j 17 Co 6k 5.90 .
10 Co 6j 18 Co 6k 5.18 .
10 Co 6j 19 Co 6k 4.19 .
10 Co 6j 20 Co 6k 3.91 .
10 Co 6j 21 Co 1a 6.07 .
10 Co 6j 22 Co 3g 2.63 .
10 Co 6j 23 Co 3g 5.36 .
10 Co 6j 24 Co 3g 5.52 .
10 Co 6j 25 P 3f 5.67 .
10 Co 6j 26 P 3f 2.20 .
10 Co 6j 27 P 3f 4.88 .
10 Co 6j 28 P 6k 5.60 .
10 Co 6j 29 P 6k 5.84 .
10 Co 6j 30 P 6k 4.35 .
10 Co 6j 31 P 6k 4.40 .
10 Co 6j 32 P 6k 2.28 .
10 Co 6j 33 P 6k 5.83 .
10 Co 6j 34 P 3f 2.28 .
10 Co 6j 35 P 3f 5.25 .
10 Co 6j 36 P 3f 4.49 .
11 Co 6j 12 Co 6j 5.36 .
11 Co 6j 13 Co 6j 5.36 .
11 Co 6j 14 Co 6j 5.18 .
11 Co 6j 15 Co 6k 5.90 .
11 Co 6j 16 Co 6k 4.19 .
11 Co 6j 17 Co 6k 2.61 .
11 Co 6j 18 Co 6k 4.11 .
11 Co 6j 19 Co 6k 5.68 .
11 Co 6j 20 Co 6k 3.91 .
11 Co 6j 21 Co 1a 5.52 .
11 Co 6j 22 Co 3g 2.63 .
11 Co 6j 23 Co 3g 4.05 .
11 Co 6j 24 Co 3g 6.07 .
11 Co 6j 25 P 3f 2.20 .
11 Co 6j 26 P 3f 5.67 .
11 Co 6j 27 P 3f 4.88 .
11 Co 6j 28 P 6k 4.40 .
11 Co 6j 29 P 6k 5.25 .
11 Co 6j 30 P 6k 2.28 .
11 Co 6j 31 P 6k 5.60 .
11 Co 6j 32 P 6k 4.35 .
11 Co 6j 33 P 6k 4.49 .
11 Co 6j 34 P 3f 2.28 .
11 Co 6j 35 P 3f 5.84 .
11 Co 6j 36 P 3f 5.83 .
12 Co 6j 13 Co 6j 5.36 .
12 Co 6j 14 Co 6j 4.19 .
12 Co 6j 15 Co 6k 5.18 .
12 Co 6j 16 Co 6k 5.90 .
12 Co 6j 17 Co 6k 5.68 .
12 Co 6j 18 Co 6k 2.61 .
12 Co 6j 19 Co 6k 4.11 .
12 Co 6j 20 Co 6k 3.91 .
12 Co 6j 21 Co 1a 2.63 .
12 Co 6j 22 Co 3g 6.07 .
12 Co 6j 23 Co 3g 3.76 .
12 Co 6j 24 Co 3g 5.52 .
12 Co 6j 25 P 3f 5.67 .
12 Co 6j 26 P 3f 4.88 .
12 Co 6j 27 P 3f 2.20 .
12 Co 6j 28 P 6k 5.25 .
12 Co 6j 29 P 6k 2.28 .
12 Co 6j 30 P 6k 4.40 .
12 Co 6j 31 P 6k 4.35 .
12 Co 6j 32 P 6k 5.84 .
12 Co 6j 33 P 6k 2.28 .
12 Co 6j 34 P 3f 5.83 .
12 Co 6j 35 P 3f 5.60 .
12 Co 6j 36 P 3f 4.49 .
13 Co 6j 14 Co 6j 5.90 .
13 Co 6j 15 Co 6k 4.19 .
13 Co 6j 16 Co 6k 5.18 .
13 Co 6j 17 Co 6k 4.11 .
13 Co 6j 18 Co 6k 5.68 .
13 Co 6j 19 Co 6k 2.61 .
13 Co 6j 20 Co 6k 3.91 .
13 Co 6j 21 Co 1a 6.07 .
13 Co 6j 22 Co 3g 5.52 .
13 Co 6j 23 Co 3g 6.63 .
13 Co 6j 24 Co 3g 2.63 .
13 Co 6j 25 P 3f 4.88 .
13 Co 6j 26 P 3f 2.20 .
13 Co 6j 27 P 3f 5.67 .
13 Co 6j 28 P 6k 2.28 .
13 Co 6j 29 P 6k 4.40 .
13 Co 6j 30 P 6k 5.25 .
13 Co 6j 31 P 6k 5.84 .
13 Co 6j 32 P 6k 5.60 .
13 Co 6j 33 P 6k 5.83 .
13 Co 6j 34 P 3f 4.49 .
13 Co 6j 35 P 3f 4.35 .
13 Co 6j 36 P 3f 2.28 .
14 Co 6j 15 Co 6k 4.15 .
14 Co 6j 16 Co 6k 4.15 .
14 Co 6j 17 Co 6k 6.07 .
14 Co 6j 18 Co 6k 2.64 .
14 Co 6j 19 Co 6k 6.78 .
14 Co 6j 20 Co 6k 5.54 .
14 Co 6j 21 Co 1a 5.42 .
14 Co 6j 22 Co 3g 3.93 .
14 Co 6j 23 Co 3g 5.68 .
14 Co 6j 24 Co 3g 3.74 .
14 Co 6j 25 P 3f 5.94 .
14 Co 6j 26 P 3f 5.77 .
14 Co 6j 27 P 3f 2.42 .
14 Co 6j 28 P 6k 5.66 .
14 Co 6j 29 P 6k 4.68 .
14 Co 6j 30 P 6k 3.88 .
14 Co 6j 31 P 6k 4.50 .
14 Co 6j 32 P 6k 2.33 .
14 Co 6j 33 P 6k 5.42 .
14 Co 6j 34 P 3f 5.42 .
14 Co 6j 35 P 3f 2.20 .
14 Co 6j 36 P 3f 4.43 .
15 Co 6k 16 Co 6k 4.15 .
15 Co 6k 17 Co 6k 6.78 .
15 Co 6k 18 Co 6k 6.07 .
15 Co 6k 19 Co 6k 2.64 .
15 Co 6k 20 Co 6k 5.54 .
15 Co 6k 21 Co 1a 3.93 .
15 Co 6k 22 Co 3g 3.74 .
15 Co 6k 23 Co 3g 4.11 .
15 Co 6k 24 Co 3g 5.42 .
15 Co 6k 25 P 3f 5.77 .
15 Co 6k 26 P 3f 2.42 .
15 Co 6k 27 P 3f 5.94 .
15 Co 6k 28 P 6k 4.68 .
15 Co 6k 29 P 6k 3.88 .
15 Co 6k 30 P 6k 5.66 .
15 Co 6k 31 P 6k 2.33 .
15 Co 6k 32 P 6k 2.20 .
15 Co 6k 33 P 6k 5.42 .
15 Co 6k 34 P 3f 4.43 .
15 Co 6k 35 P 3f 4.50 .
15 Co 6k 36 P 3f 5.42 .
16 Co 6k 17 Co 6k 2.64 .
16 Co 6k 18 Co 6k 6.78 .
16 Co 6k 19 Co 6k 6.07 .
16 Co 6k 20 Co 6k 5.54 .
16 Co 6k 21 Co 1a 3.74 .
16 Co 6k 22 Co 3g 5.42 .
16 Co 6k 23 Co 3g 2.61 .
16 Co 6k 24 Co 3g 3.93 .
16 Co 6k 25 P 3f 2.42 .
16 Co 6k 26 P 3f 5.94 .
16 Co 6k 27 P 3f 5.77 .
16 Co 6k 28 P 6k 3.88 .
16 Co 6k 29 P 6k 5.66 .
16 Co 6k 30 P 6k 4.68 .
16 Co 6k 31 P 6k 2.20 .
16 Co 6k 32 P 6k 4.50 .
16 Co 6k 33 P 6k 4.43 .
16 Co 6k 34 P 3f 5.42 .
16 Co 6k 35 P 3f 2.33 .
16 Co 6k 36 P 3f 5.42 .
17 Co 6k 18 Co 6k 4.15 .
17 Co 6k 19 Co 6k 4.15 .
17 Co 6k 20 Co 6k 5.54 .
17 Co 6k 21 Co 1a 5.42 .
17 Co 6k 22 Co 3g 3.74 .
17 Co 6k 23 Co 3g 4.19 .
17 Co 6k 24 Co 3g 3.93 .
17 Co 6k 25 P 3f 2.42 .
17 Co 6k 26 P 3f 5.77 .
17 Co 6k 27 P 3f 5.94 .
17 Co 6k 28 P 6k 2.33 .
17 Co 6k 29 P 6k 4.50 .
17 Co 6k 30 P 6k 2.20 .
17 Co 6k 31 P 6k 4.68 .
17 Co 6k 32 P 6k 5.66 .
17 Co 6k 33 P 6k 5.42 .
17 Co 6k 34 P 3f 4.43 .
17 Co 6k 35 P 3f 3.88 .
17 Co 6k 36 P 3f 5.42 .
18 Co 6k 19 Co 6k 4.15 .
18 Co 6k 20 Co 6k 5.54 .
18 Co 6k 21 Co 1a 3.74 .
18 Co 6k 22 Co 3g 3.93 .
18 Co 6k 23 Co 3g 5.90 .
18 Co 6k 24 Co 3g 5.42 .
18 Co 6k 25 P 3f 5.77 .
18 Co 6k 26 P 3f 5.94 .
18 Co 6k 27 P 3f 2.42 .
18 Co 6k 28 P 6k 4.50 .
18 Co 6k 29 P 6k 2.20 .
18 Co 6k 30 P 6k 2.33 .
18 Co 6k 31 P 6k 5.66 .
18 Co 6k 32 P 6k 3.88 .
18 Co 6k 33 P 6k 4.43 .
18 Co 6k 34 P 3f 5.42 .
18 Co 6k 35 P 3f 4.68 .
18 Co 6k 36 P 3f 5.42 .
19 Co 6k 20 Co 6k 5.54 .
19 Co 6k 21 Co 1a 3.93 .
19 Co 6k 22 Co 3g 5.42 .
19 Co 6k 23 Co 3g 5.18 .
19 Co 6k 24 Co 3g 3.74 .
19 Co 6k 25 P 3f 5.94 .
19 Co 6k 26 P 3f 2.42 .
19 Co 6k 27 P 3f 5.77 .
19 Co 6k 28 P 6k 2.20 .
19 Co 6k 29 P 6k 2.33 .
19 Co 6k 30 P 6k 4.50 .
19 Co 6k 31 P 6k 3.88 .
19 Co 6k 32 P 6k 4.68 .
19 Co 6k 33 P 6k 5.42 .
19 Co 6k 34 P 3f 5.42 .
19 Co 6k 35 P 3f 5.66 .
19 Co 6k 36 P 3f 4.43 .
20 Co 6k 21 Co 1a 3.83 .
20 Co 6k 22 Co 3g 3.83 .
20 Co 6k 23 Co 3g 3.91 .
20 Co 6k 24 Co 3g 3.83 .
20 Co 6k 25 P 3f 4.19 .
20 Co 6k 26 P 3f 4.19 .
20 Co 6k 27 P 3f 4.19 .
20 Co 6k 28 P 6k 5.44 .
20 Co 6k 29 P 6k 5.44 .
20 Co 6k 30 P 6k 5.44 .
20 Co 6k 31 P 6k 5.44 .
20 Co 6k 32 P 6k 5.44 .
20 Co 6k 33 P 6k 2.13 .
20 Co 6k 34 P 3f 2.13 .
20 Co 6k 35 P 3f 5.44 .
20 Co 6k 36 P 3f 2.13 .
21 Co 1a 22 Co 3g 5.82 .
21 Co 1a 23 Co 3g 2.63 .
21 Co 1a 24 Co 3g 5.82 .
21 Co 1a 25 P 3f 4.26 .
21 Co 1a 26 P 3f 4.92 .
21 Co 1a 27 P 3f 4.26 .
21 Co 1a 28 P 6k 5.78 .
21 Co 1a 29 P 6k 2.31 .
21 Co 1a 30 P 6k 5.76 .
21 Co 1a 31 P 6k 2.31 .
21 Co 1a 32 P 6k 5.78 .
21 Co 1a 33 P 6k 2.21 .
21 Co 1a 34 P 3f 5.13 .
21 Co 1a 35 P 3f 5.76 .
21 Co 1a 36 P 3f 5.13 .
22 Co 3g 23 Co 3g 5.52 .
22 Co 3g 24 Co 3g 5.82 .
22 Co 3g 25 P 3f 4.26 .
22 Co 3g 26 P 3f 4.26 .
22 Co 3g 27 P 3f 4.92 .
22 Co 3g 28 P 6k 5.76 .
22 Co 3g 29 P 6k 5.78 .
22 Co 3g 30 P 6k 2.31 .
22 Co 3g 31 P 6k 5.76 .
22 Co 3g 32 P 6k 2.31 .
22 Co 3g 33 P 6k 5.13 .
22 Co 3g 34 P 3f 2.21 .
22 Co 3g 35 P 3f 5.78 .
22 Co 3g 36 P 3f 5.13 .
23 Co 3g 24 Co 3g 6.07 .
23 Co 3g 25 P 3f 2.20 .
23 Co 3g 26 P 3f 4.88 .
23 Co 3g 27 P 3f 5.67 .
23 Co 3g 28 P 6k 5.84 .
23 Co 3g 29 P 6k 4.35 .
23 Co 3g 30 P 6k 5.60 .
23 Co 3g 31 P 6k 2.28 .
23 Co 3g 32 P 6k 5.25 .
23 Co 3g 33 P 6k 2.28 .
23 Co 3g 34 P 3f 4.49 .
23 Co 3g 35 P 3f 4.40 .
23 Co 3g 36 P 3f 5.83 .
24 Co 3g 25 P 3f 4.92 .
24 Co 3g 26 P 3f 4.26 .
24 Co 3g 27 P 3f 4.26 .
24 Co 3g 28 P 6k 2.31 .
24 Co 3g 29 P 6k 5.76 .
24 Co 3g 30 P 6k 5.78 .
24 Co 3g 31 P 6k 5.78 .
24 Co 3g 32 P 6k 5.76 .
24 Co 3g 33 P 6k 5.13 .
24 Co 3g 34 P 3f 5.13 .
24 Co 3g 35 P 3f 2.31 .
24 Co 3g 36 P 3f 2.21 .
25 P 3f 26 P 3f 6.87 .
25 P 3f 27 P 3f 6.87 .
25 P 3f 28 P 6k 4.07 .
25 P 3f 29 P 6k 6.34 .
25 P 3f 30 P 6k 3.72 .
25 P 3f 31 P 6k 3.72 .
25 P 3f 32 P 6k 6.34 .
25 P 3f 33 P 6k 3.63 .
25 P 3f 34 P 3f 3.63 .
25 P 3f 35 P 3f 4.07 .
25 P 3f 36 P 3f 5.80 .
26 P 3f 27 P 3f 6.87 .
26 P 3f 28 P 6k 3.72 .
26 P 3f 29 P 6k 4.07 .
26 P 3f 30 P 6k 6.34 .
26 P 3f 31 P 6k 4.07 .
26 P 3f 32 P 6k 3.72 .
26 P 3f 33 P 6k 5.80 .
26 P 3f 34 P 3f 3.63 .
26 P 3f 35 P 3f 6.34 .
26 P 3f 36 P 3f 3.63 .
27 P 3f 28 P 6k 6.34 .
27 P 3f 29 P 6k 3.72 .
27 P 3f 30 P 6k 4.07 .
27 P 3f 31 P 6k 6.34 .
27 P 3f 32 P 6k 4.07 .
27 P 3f 33 P 6k 3.63 .
27 P 3f 34 P 3f 5.80 .
27 P 3f 35 P 3f 3.72 .
27 P 3f 36 P 3f 3.63 .
28 P 6k 29 P 6k 3.65 .
28 P 6k 30 P 6k 3.65 .
28 P 6k 31 P 6k 6.07 .
28 P 6k 32 P 6k 6.46 .
28 P 6k 33 P 6k 7.07 .
28 P 6k 34 P 3f 6.13 .
28 P 6k 35 P 3f 3.65 .
28 P 6k 36 P 3f 3.70 .
29 P 6k 30 P 6k 3.65 .
29 P 6k 31 P 6k 3.65 .
29 P 6k 32 P 6k 6.07 .
29 P 6k 33 P 6k 3.70 .
29 P 6k 34 P 3f 7.07 .
29 P 6k 35 P 3f 6.46 .
29 P 6k 36 P 3f 6.13 .
30 P 6k 31 P 6k 6.46 .
30 P 6k 32 P 6k 3.65 .
30 P 6k 33 P 6k 6.13 .
30 P 6k 34 P 3f 3.70 .
30 P 6k 35 P 3f 6.07 .
30 P 6k 36 P 3f 7.07 .
31 P 6k 32 P 6k 3.65 .
31 P 6k 33 P 6k 3.70 .
31 P 6k 34 P 3f 6.13 .
31 P 6k 35 P 3f 3.65 .
31 P 6k 36 P 3f 7.07 .
32 P 6k 33 P 6k 7.07 .
32 P 6k 34 P 3f 3.70 .
32 P 6k 35 P 3f 3.65 .
32 P 6k 36 P 3f 6.13 .
33 P 6k 34 P 3f 3.69 .
33 P 6k 35 P 3f 6.13 .
33 P 6k 36 P 3f 3.69 .
34 P 3f 35 P 3f 7.07 .
34 P 3f 36 P 3f 3.69 .
35 P 3f 36 P 3f 3.70 .
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-18133
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