Material:

Zr5Co19P12

ID:

MMD-1833

Explore database:

Compounds with the same formula: Zr5Co19P12 (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

Zr5Co19P12

The number of formula units per unit cell

1

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)

11.8340

b (Å)

11.8340

c (Å)

3.6062

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

437.360

Density (g/cm3)

7.394

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-894.8 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: Zr5Co19P12

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

8.44 μB/cell

Averaged magnetic moment

0.23 μB/atom

Magnetic polarization, Js = μ0Ms

0.22 T (= 175.1 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 2d 0.333333 0.666667 0.500000 0.06 . .
2 Zr 2d 0.666667 0.333333 0.500000 0.06 . .
3 Zr 3f 0.815441 0.000000 0.000000 0.02 . .
4 Zr 3f 0.000000 0.815441 0.000000 0.02 . .
5 Zr 3f 0.184559 0.184559 0.000000 0.02 . .
6 Co 6k 0.623059 0.802220 0.500000 0.27 . .
7 Co 6k 0.197780 0.820839 0.500000 0.27 . .
8 Co 6k 0.179161 0.376941 0.500000 0.27 . .
9 Co 6k 0.376941 0.179161 0.500000 0.27 . .
10 Co 6k 0.802220 0.623059 0.500000 0.27 . .
11 Co 6k 0.820839 0.197780 0.500000 0.27 . .
12 Co 3f 0.284824 0.000000 0.000000 0.32 . .
13 Co 3f 0.000000 0.284824 0.000000 0.32 . .
14 Co 3f 0.715176 0.715176 0.000000 0.32 . .
15 Co 3g 0.451831 0.000000 0.500000 1.06 . .
16 Co 3g 0.000000 0.451831 0.500000 1.06 . .
17 Co 3g 0.548169 0.548169 0.500000 1.06 . .
18 Co 6j 0.516638 0.872560 0.000000 0.46 . .
19 Co 6j 0.127440 0.644078 0.000000 0.46 . .
20 Co 6j 0.355922 0.483362 0.000000 0.46 . .
21 Co 6j 0.483362 0.355922 0.000000 0.46 . .
22 Co 6j 0.872560 0.516638 0.000000 0.46 . .
23 Co 6j 0.644078 0.127440 0.000000 0.46 . .
24 Co 1b 0.000000 0.000000 0.500000 0.00 . .
25 P 3g 0.177701 0.000000 0.500000 -0.00 . .
26 P 3g 0.000000 0.177701 0.500000 -0.00 . .
27 P 3g 0.822299 0.822299 0.500000 -0.00 . .
28 P 6j 0.517608 0.683566 0.000000 -0.00 . .
29 P 6j 0.316434 0.834042 0.000000 -0.00 . .
30 P 6j 0.165958 0.482392 0.000000 -0.00 . .
31 P 6j 0.482392 0.165958 0.000000 -0.00 . .
32 P 6j 0.683566 0.517608 0.000000 -0.00 . .
33 P 6j 0.834042 0.316434 0.000000 -0.00 . .
34 P 3g 0.638027 0.000000 0.500000 -0.01 . .
35 P 3g 0.000000 0.638027 0.500000 -0.01 . .
36 P 3g 0.361973 0.361973 0.500000 -0.01 . .
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 2d 2 Zr 2d 6.83 .
1 Zr 2d 3 Zr 3f 5.37 .
1 Zr 2d 4 Zr 3f 5.37 .
1 Zr 2d 5 Zr 3f 5.37 .
1 Zr 2d 6 Co 6k 2.97 .
1 Zr 2d 7 Co 6k 2.97 .
1 Zr 2d 8 Co 6k 2.97 .
1 Zr 2d 9 Co 6k 5.82 .
1 Zr 2d 10 Co 6k 5.82 .
1 Zr 2d 11 Co 6k 5.82 .
1 Zr 2d 12 Co 3f 4.63 .
1 Zr 2d 13 Co 3f 4.63 .
1 Zr 2d 14 Co 3f 4.63 .
1 Zr 2d 15 Co 3g 3.46 .
1 Zr 2d 16 Co 3g 3.46 .
1 Zr 2d 17 Co 3g 3.46 .
1 Zr 2d 18 Co 6j 2.93 .
1 Zr 2d 19 Co 6j 2.93 .
1 Zr 2d 20 Co 6j 2.93 .
1 Zr 2d 21 Co 6j 5.14 .
1 Zr 2d 22 Co 6j 5.14 .
1 Zr 2d 23 Co 6j 5.14 .
1 Zr 2d 24 Co 1b 6.83 .
1 Zr 2d 25 P 3g 5.12 .
1 Zr 2d 26 P 3g 5.12 .
1 Zr 2d 27 P 3g 5.12 .
1 Zr 2d 28 P 6j 2.76 .
1 Zr 2d 29 P 6j 2.76 .
1 Zr 2d 30 P 6j 2.76 .
1 Zr 2d 31 P 6j 5.55 .
1 Zr 2d 32 P 6j 5.55 .
1 Zr 2d 33 P 6j 5.55 .
1 Zr 2d 34 P 3g 3.79 .
1 Zr 2d 35 P 3g 3.79 .
1 Zr 2d 36 P 3g 3.79 .
2 Zr 2d 3 Zr 3f 5.37 .
2 Zr 2d 4 Zr 3f 5.37 .
2 Zr 2d 5 Zr 3f 5.37 .
2 Zr 2d 6 Co 6k 5.82 .
2 Zr 2d 7 Co 6k 5.82 .
2 Zr 2d 8 Co 6k 5.82 .
2 Zr 2d 9 Co 6k 2.97 .
2 Zr 2d 10 Co 6k 2.97 .
2 Zr 2d 11 Co 6k 2.97 .
2 Zr 2d 12 Co 3f 4.63 .
2 Zr 2d 13 Co 3f 4.63 .
2 Zr 2d 14 Co 3f 4.63 .
2 Zr 2d 15 Co 3g 3.46 .
2 Zr 2d 16 Co 3g 3.46 .
2 Zr 2d 17 Co 3g 3.46 .
2 Zr 2d 18 Co 6j 5.14 .
2 Zr 2d 19 Co 6j 5.14 .
2 Zr 2d 20 Co 6j 5.14 .
2 Zr 2d 21 Co 6j 2.93 .
2 Zr 2d 22 Co 6j 2.93 .
2 Zr 2d 23 Co 6j 2.93 .
2 Zr 2d 24 Co 1b 6.83 .
2 Zr 2d 25 P 3g 5.12 .
2 Zr 2d 26 P 3g 5.12 .
2 Zr 2d 27 P 3g 5.12 .
2 Zr 2d 28 P 6j 5.55 .
2 Zr 2d 29 P 6j 5.55 .
2 Zr 2d 30 P 6j 5.55 .
2 Zr 2d 31 P 6j 2.76 .
2 Zr 2d 32 P 6j 2.76 .
2 Zr 2d 33 P 6j 2.76 .
2 Zr 2d 34 P 3g 3.79 .
2 Zr 2d 35 P 3g 3.79 .
2 Zr 2d 36 P 3g 3.79 .
3 Zr 3f 4 Zr 3f 3.78 .
3 Zr 3f 5 Zr 3f 3.78 .
3 Zr 3f 6 Co 6k 2.93 .
3 Zr 3f 7 Co 6k 6.15 .
3 Zr 3f 8 Co 6k 4.74 .
3 Zr 3f 9 Co 6k 6.15 .
3 Zr 3f 10 Co 6k 4.74 .
3 Zr 3f 11 Co 6k 2.93 .
3 Zr 3f 12 Co 3f 5.55 .
3 Zr 3f 13 Co 3f 2.96 .
3 Zr 3f 14 Co 3f 2.96 .
3 Zr 3f 15 Co 3g 4.67 .
3 Zr 3f 16 Co 3g 4.99 .
3 Zr 3f 17 Co 3g 4.99 .
3 Zr 3f 18 Co 6j 3.07 .
3 Zr 3f 19 Co 6j 6.60 .
3 Zr 3f 20 Co 6j 5.81 .
3 Zr 3f 21 Co 6j 6.60 .
3 Zr 3f 22 Co 6j 5.81 .
3 Zr 3f 23 Co 6j 3.07 .
3 Zr 3f 24 Co 1b 2.83 .
3 Zr 3f 25 P 3g 4.65 .
3 Zr 3f 26 P 3g 2.80 .
3 Zr 3f 27 P 3g 2.80 .
3 Zr 3f 28 P 6j 3.64 .
3 Zr 3f 29 P 6j 5.21 .
3 Zr 3f 30 P 6j 5.11 .
3 Zr 3f 31 P 6j 5.21 .
3 Zr 3f 32 P 6j 5.11 .
3 Zr 3f 33 P 6j 3.64 .
3 Zr 3f 34 P 3g 2.77 .
3 Zr 3f 35 P 3g 5.98 .
3 Zr 3f 36 P 3g 5.98 .
4 Zr 3f 5 Zr 3f 3.78 .
4 Zr 3f 6 Co 6k 4.74 .
4 Zr 3f 7 Co 6k 2.93 .
4 Zr 3f 8 Co 6k 6.15 .
4 Zr 3f 9 Co 6k 4.74 .
4 Zr 3f 10 Co 6k 2.93 .
4 Zr 3f 11 Co 6k 6.15 .
4 Zr 3f 12 Co 3f 2.96 .
4 Zr 3f 13 Co 3f 5.55 .
4 Zr 3f 14 Co 3f 2.96 .
4 Zr 3f 15 Co 3g 4.99 .
4 Zr 3f 16 Co 3g 4.67 .
4 Zr 3f 17 Co 3g 4.99 .
4 Zr 3f 18 Co 6j 5.81 .
4 Zr 3f 19 Co 6j 3.07 .
4 Zr 3f 20 Co 6j 6.60 .
4 Zr 3f 21 Co 6j 5.81 .
4 Zr 3f 22 Co 6j 3.07 .
4 Zr 3f 23 Co 6j 6.60 .
4 Zr 3f 24 Co 1b 2.83 .
4 Zr 3f 25 P 3g 2.80 .
4 Zr 3f 26 P 3g 4.65 .
4 Zr 3f 27 P 3g 2.80 .
4 Zr 3f 28 P 6j 5.11 .
4 Zr 3f 29 P 6j 3.64 .
4 Zr 3f 30 P 6j 5.21 .
4 Zr 3f 31 P 6j 5.11 .
4 Zr 3f 32 P 6j 3.64 .
4 Zr 3f 33 P 6j 5.21 .
4 Zr 3f 34 P 3g 5.98 .
4 Zr 3f 35 P 3g 2.77 .
4 Zr 3f 36 P 3g 5.98 .
5 Zr 3f 6 Co 6k 6.15 .
5 Zr 3f 7 Co 6k 4.74 .
5 Zr 3f 8 Co 6k 2.93 .
5 Zr 3f 9 Co 6k 2.93 .
5 Zr 3f 10 Co 6k 6.15 .
5 Zr 3f 11 Co 6k 4.74 .
5 Zr 3f 12 Co 3f 2.96 .
5 Zr 3f 13 Co 3f 2.96 .
5 Zr 3f 14 Co 3f 5.55 .
5 Zr 3f 15 Co 3g 4.99 .
5 Zr 3f 16 Co 3g 4.99 .
5 Zr 3f 17 Co 3g 4.67 .
5 Zr 3f 18 Co 6j 6.60 .
5 Zr 3f 19 Co 6j 5.81 .
5 Zr 3f 20 Co 6j 3.07 .
5 Zr 3f 21 Co 6j 3.07 .
5 Zr 3f 22 Co 6j 6.60 .
5 Zr 3f 23 Co 6j 5.81 .
5 Zr 3f 24 Co 1b 2.83 .
5 Zr 3f 25 P 3g 2.80 .
5 Zr 3f 26 P 3g 2.80 .
5 Zr 3f 27 P 3g 4.65 .
5 Zr 3f 28 P 6j 5.21 .
5 Zr 3f 29 P 6j 5.11 .
5 Zr 3f 30 P 6j 3.64 .
5 Zr 3f 31 P 6j 3.64 .
5 Zr 3f 32 P 6j 5.21 .
5 Zr 3f 33 P 6j 5.11 .
5 Zr 3f 34 P 3g 5.98 .
5 Zr 3f 35 P 3g 5.98 .
5 Zr 3f 36 P 3g 2.77 .
6 Co 6k 7 Co 6k 5.15 .
6 Co 6k 8 Co 6k 5.15 .
6 Co 6k 9 Co 6k 6.43 .
6 Co 6k 10 Co 6k 3.67 .
6 Co 6k 11 Co 6k 4.05 .
6 Co 6k 12 Co 3f 5.84 .
6 Co 6k 13 Co 3f 5.50 .
6 Co 6k 14 Co 3f 2.57 .
6 Co 6k 15 Co 3g 3.79 .
6 Co 6k 16 Co 3g 6.40 .
6 Co 6k 17 Co 3g 2.68 .
6 Co 6k 18 Co 6j 2.56 .
6 Co 6k 19 Co 6j 5.49 .
6 Co 6k 20 Co 6j 3.94 .
6 Co 6k 21 Co 6j 5.01 .
6 Co 6k 22 Co 6j 5.78 .
6 Co 6k 23 Co 6j 4.14 .
6 Co 6k 24 Co 1b 3.86 .
6 Co 6k 25 P 3g 5.76 .
6 Co 6k 26 P 3g 4.45 .
6 Co 6k 27 P 3g 2.25 .
6 Co 6k 28 P 6j 2.24 .
6 Co 6k 29 P 6j 4.23 .
6 Co 6k 30 P 6j 5.13 .
6 Co 6k 31 P 6j 5.63 .
6 Co 6k 32 P 6j 4.19 .
6 Co 6k 33 P 6j 5.60 .
6 Co 6k 34 P 3g 2.26 .
6 Co 6k 35 P 3g 5.69 .
6 Co 6k 36 P 3g 4.54 .
7 Co 6k 8 Co 6k 5.15 .
7 Co 6k 9 Co 6k 3.67 .
7 Co 6k 10 Co 6k 4.05 .
7 Co 6k 11 Co 6k 6.43 .
7 Co 6k 12 Co 3f 2.57 .
7 Co 6k 13 Co 3f 5.84 .
7 Co 6k 14 Co 3f 5.50 .
7 Co 6k 15 Co 3g 2.68 .
7 Co 6k 16 Co 3g 3.79 .
7 Co 6k 17 Co 3g 6.40 .
7 Co 6k 18 Co 6j 3.94 .
7 Co 6k 19 Co 6j 2.56 .
7 Co 6k 20 Co 6j 5.49 .
7 Co 6k 21 Co 6j 5.78 .
7 Co 6k 22 Co 6j 4.14 .
7 Co 6k 23 Co 6j 5.01 .
7 Co 6k 24 Co 1b 3.86 .
7 Co 6k 25 P 3g 2.25 .
7 Co 6k 26 P 3g 5.76 .
7 Co 6k 27 P 3g 4.45 .
7 Co 6k 28 P 6j 5.13 .
7 Co 6k 29 P 6j 2.24 .
7 Co 6k 30 P 6j 4.23 .
7 Co 6k 31 P 6j 4.19 .
7 Co 6k 32 P 6j 5.60 .
7 Co 6k 33 P 6j 5.63 .
7 Co 6k 34 P 3g 4.54 .
7 Co 6k 35 P 3g 2.26 .
7 Co 6k 36 P 3g 5.69 .
8 Co 6k 9 Co 6k 4.05 .
8 Co 6k 10 Co 6k 6.43 .
8 Co 6k 11 Co 6k 3.67 .
8 Co 6k 12 Co 3f 5.50 .
8 Co 6k 13 Co 3f 2.57 .
8 Co 6k 14 Co 3f 5.84 .
8 Co 6k 15 Co 3g 6.40 .
8 Co 6k 16 Co 3g 2.68 .
8 Co 6k 17 Co 3g 3.79 .
8 Co 6k 18 Co 6j 5.49 .
8 Co 6k 19 Co 6j 3.94 .
8 Co 6k 20 Co 6j 2.56 .
8 Co 6k 21 Co 6j 4.14 .
8 Co 6k 22 Co 6j 5.01 .
8 Co 6k 23 Co 6j 5.78 .
8 Co 6k 24 Co 1b 3.86 .
8 Co 6k 25 P 3g 4.45 .
8 Co 6k 26 P 3g 2.25 .
8 Co 6k 27 P 3g 5.76 .
8 Co 6k 28 P 6j 4.23 .
8 Co 6k 29 P 6j 5.13 .
8 Co 6k 30 P 6j 2.24 .
8 Co 6k 31 P 6j 5.60 .
8 Co 6k 32 P 6j 5.63 .
8 Co 6k 33 P 6j 4.19 .
8 Co 6k 34 P 3g 5.69 .
8 Co 6k 35 P 3g 4.54 .
8 Co 6k 36 P 3g 2.26 .
9 Co 6k 10 Co 6k 5.15 .
9 Co 6k 11 Co 6k 5.15 .
9 Co 6k 12 Co 3f 2.57 .
9 Co 6k 13 Co 3f 5.50 .
9 Co 6k 14 Co 3f 5.84 .
9 Co 6k 15 Co 3g 2.68 .
9 Co 6k 16 Co 3g 6.40 .
9 Co 6k 17 Co 3g 3.79 .
9 Co 6k 18 Co 6j 5.01 .
9 Co 6k 19 Co 6j 5.78 .
9 Co 6k 20 Co 6j 4.14 .
9 Co 6k 21 Co 6j 2.56 .
9 Co 6k 22 Co 6j 5.49 .
9 Co 6k 23 Co 6j 3.94 .
9 Co 6k 24 Co 1b 3.86 .
9 Co 6k 25 P 3g 2.25 .
9 Co 6k 26 P 3g 4.45 .
9 Co 6k 27 P 3g 5.76 .
9 Co 6k 28 P 6j 5.63 .
9 Co 6k 29 P 6j 4.19 .
9 Co 6k 30 P 6j 5.60 .
9 Co 6k 31 P 6j 2.24 .
9 Co 6k 32 P 6j 4.23 .
9 Co 6k 33 P 6j 5.13 .
9 Co 6k 34 P 3g 4.54 .
9 Co 6k 35 P 3g 5.69 .
9 Co 6k 36 P 3g 2.26 .
10 Co 6k 11 Co 6k 5.15 .
10 Co 6k 12 Co 3f 5.50 .
10 Co 6k 13 Co 3f 5.84 .
10 Co 6k 14 Co 3f 2.57 .
10 Co 6k 15 Co 3g 6.40 .
10 Co 6k 16 Co 3g 3.79 .
10 Co 6k 17 Co 3g 2.68 .
10 Co 6k 18 Co 6j 5.78 .
10 Co 6k 19 Co 6j 4.14 .
10 Co 6k 20 Co 6j 5.01 .
10 Co 6k 21 Co 6j 3.94 .
10 Co 6k 22 Co 6j 2.56 .
10 Co 6k 23 Co 6j 5.49 .
10 Co 6k 24 Co 1b 3.86 .
10 Co 6k 25 P 3g 4.45 .
10 Co 6k 26 P 3g 5.76 .
10 Co 6k 27 P 3g 2.25 .
10 Co 6k 28 P 6j 4.19 .
10 Co 6k 29 P 6j 5.60 .
10 Co 6k 30 P 6j 5.63 .
10 Co 6k 31 P 6j 5.13 .
10 Co 6k 32 P 6j 2.24 .
10 Co 6k 33 P 6j 4.23 .
10 Co 6k 34 P 3g 5.69 .
10 Co 6k 35 P 3g 2.26 .
10 Co 6k 36 P 3g 4.54 .
11 Co 6k 12 Co 3f 5.84 .
11 Co 6k 13 Co 3f 2.57 .
11 Co 6k 14 Co 3f 5.50 .
11 Co 6k 15 Co 3g 3.79 .
11 Co 6k 16 Co 3g 2.68 .
11 Co 6k 17 Co 3g 6.40 .
11 Co 6k 18 Co 6j 4.14 .
11 Co 6k 19 Co 6j 5.01 .
11 Co 6k 20 Co 6j 5.78 .
11 Co 6k 21 Co 6j 5.49 .
11 Co 6k 22 Co 6j 3.94 .
11 Co 6k 23 Co 6j 2.56 .
11 Co 6k 24 Co 1b 3.86 .
11 Co 6k 25 P 3g 5.76 .
11 Co 6k 26 P 3g 2.25 .
11 Co 6k 27 P 3g 4.45 .
11 Co 6k 28 P 6j 5.60 .
11 Co 6k 29 P 6j 5.63 .
11 Co 6k 30 P 6j 4.19 .
11 Co 6k 31 P 6j 4.23 .
11 Co 6k 32 P 6j 5.13 .
11 Co 6k 33 P 6j 2.24 .
11 Co 6k 34 P 3g 2.26 .
11 Co 6k 35 P 3g 4.54 .
11 Co 6k 36 P 3g 5.69 .
12 Co 3f 13 Co 3f 5.84 .
12 Co 3f 14 Co 3f 5.84 .
12 Co 3f 15 Co 3g 2.68 .
12 Co 3f 16 Co 3g 5.90 .
12 Co 3f 17 Co 3g 5.90 .
12 Co 3f 18 Co 6j 3.73 .
12 Co 3f 19 Co 6j 3.66 .
12 Co 3f 20 Co 6j 5.35 .
12 Co 3f 21 Co 6j 3.66 .
12 Co 3f 22 Co 6j 5.35 .
12 Co 3f 23 Co 6j 3.73 .
12 Co 3f 24 Co 1b 3.82 .
12 Co 3f 25 P 3g 2.20 .
12 Co 3f 26 P 3g 5.11 .
12 Co 3f 27 P 3g 5.11 .
12 Co 3f 28 P 6j 5.65 .
12 Co 3f 29 P 6j 2.18 .
12 Co 3f 30 P 6j 5.56 .
12 Co 3f 31 P 6j 2.18 .
12 Co 3f 32 P 6j 5.56 .
12 Co 3f 33 P 6j 5.65 .
12 Co 3f 34 P 3g 4.55 .
12 Co 3f 35 P 3g 4.30 .
12 Co 3f 36 P 3g 4.30 .
13 Co 3f 14 Co 3f 5.84 .
13 Co 3f 15 Co 3g 5.90 .
13 Co 3f 16 Co 3g 2.68 .
13 Co 3f 17 Co 3g 5.90 .
13 Co 3f 18 Co 6j 5.35 .
13 Co 3f 19 Co 6j 3.73 .
13 Co 3f 20 Co 6j 3.66 .
13 Co 3f 21 Co 6j 5.35 .
13 Co 3f 22 Co 6j 3.73 .
13 Co 3f 23 Co 6j 3.66 .
13 Co 3f 24 Co 1b 3.82 .
13 Co 3f 25 P 3g 5.11 .
13 Co 3f 26 P 3g 2.20 .
13 Co 3f 27 P 3g 5.11 .
13 Co 3f 28 P 6j 5.56 .
13 Co 3f 29 P 6j 5.65 .
13 Co 3f 30 P 6j 2.18 .
13 Co 3f 31 P 6j 5.56 .
13 Co 3f 32 P 6j 5.65 .
13 Co 3f 33 P 6j 2.18 .
13 Co 3f 34 P 3g 4.30 .
13 Co 3f 35 P 3g 4.55 .
13 Co 3f 36 P 3g 4.30 .
14 Co 3f 15 Co 3g 5.90 .
14 Co 3f 16 Co 3g 5.90 .
14 Co 3f 17 Co 3g 2.68 .
14 Co 3f 18 Co 6j 3.66 .
14 Co 3f 19 Co 6j 5.35 .
14 Co 3f 20 Co 6j 3.73 .
14 Co 3f 21 Co 6j 3.73 .
14 Co 3f 22 Co 6j 3.66 .
14 Co 3f 23 Co 6j 5.35 .
14 Co 3f 24 Co 1b 3.82 .
14 Co 3f 25 P 3g 5.11 .
14 Co 3f 26 P 3g 5.11 .
14 Co 3f 27 P 3g 2.20 .
14 Co 3f 28 P 6j 2.18 .
14 Co 3f 29 P 6j 5.56 .
14 Co 3f 30 P 6j 5.65 .
14 Co 3f 31 P 6j 5.65 .
14 Co 3f 32 P 6j 2.18 .
14 Co 3f 33 P 6j 5.56 .
14 Co 3f 34 P 3g 4.30 .
14 Co 3f 35 P 3g 4.30 .
14 Co 3f 36 P 3g 4.55 .
15 Co 3g 16 Co 3g 6.00 .
15 Co 3g 17 Co 3g 6.00 .
15 Co 3g 18 Co 6j 2.70 .
15 Co 3g 19 Co 6j 4.42 .
15 Co 3g 20 Co 6j 5.91 .
15 Co 3g 21 Co 6j 4.42 .
15 Co 3g 22 Co 6j 5.91 .
15 Co 3g 23 Co 6j 2.70 .
15 Co 3g 24 Co 1b 5.35 .
15 Co 3g 25 P 3g 3.24 .
15 Co 3g 26 P 3g 5.73 .
15 Co 3g 27 P 3g 5.73 .
15 Co 3g 28 P 6j 4.56 .
15 Co 3g 29 P 6j 2.56 .
15 Co 3g 30 P 6j 5.61 .
15 Co 3g 31 P 6j 2.56 .
15 Co 3g 32 P 6j 5.61 .
15 Co 3g 33 P 6j 4.56 .
15 Co 3g 34 P 3g 2.20 .
15 Co 3g 35 P 3g 4.90 .
15 Co 3g 36 P 3g 4.90 .
16 Co 3g 17 Co 3g 6.00 .
16 Co 3g 18 Co 6j 5.91 .
16 Co 3g 19 Co 6j 2.70 .
16 Co 3g 20 Co 6j 4.42 .
16 Co 3g 21 Co 6j 5.91 .
16 Co 3g 22 Co 6j 2.70 .
16 Co 3g 23 Co 6j 4.42 .
16 Co 3g 24 Co 1b 5.35 .
16 Co 3g 25 P 3g 5.73 .
16 Co 3g 26 P 3g 3.24 .
16 Co 3g 27 P 3g 5.73 .
16 Co 3g 28 P 6j 5.61 .
16 Co 3g 29 P 6j 4.56 .
16 Co 3g 30 P 6j 2.56 .
16 Co 3g 31 P 6j 5.61 .
16 Co 3g 32 P 6j 4.56 .
16 Co 3g 33 P 6j 2.56 .
16 Co 3g 34 P 3g 4.90 .
16 Co 3g 35 P 3g 2.20 .
16 Co 3g 36 P 3g 4.90 .
17 Co 3g 18 Co 6j 4.42 .
17 Co 3g 19 Co 6j 5.91 .
17 Co 3g 20 Co 6j 2.70 .
17 Co 3g 21 Co 6j 2.70 .
17 Co 3g 22 Co 6j 4.42 .
17 Co 3g 23 Co 6j 5.91 .
17 Co 3g 24 Co 1b 5.35 .
17 Co 3g 25 P 3g 5.73 .
17 Co 3g 26 P 3g 5.73 .
17 Co 3g 27 P 3g 3.24 .
17 Co 3g 28 P 6j 2.56 .
17 Co 3g 29 P 6j 5.61 .
17 Co 3g 30 P 6j 4.56 .
17 Co 3g 31 P 6j 4.56 .
17 Co 3g 32 P 6j 2.56 .
17 Co 3g 33 P 6j 5.61 .
17 Co 3g 34 P 3g 4.90 .
17 Co 3g 35 P 3g 4.90 .
17 Co 3g 36 P 3g 2.20 .
18 Co 6j 19 Co 6j 4.01 .
18 Co 6j 20 Co 6j 4.01 .
18 Co 6j 21 Co 6j 5.93 .
18 Co 6j 22 Co 6j 6.61 .
18 Co 6j 23 Co 6j 2.61 .
18 Co 6j 24 Co 1b 5.44 .
18 Co 6j 25 P 3g 5.26 .
18 Co 6j 26 P 3g 5.32 .
18 Co 6j 27 P 3g 4.34 .
18 Co 6j 28 P 6j 2.24 .
18 Co 6j 29 P 6j 2.18 .
18 Co 6j 30 P 6j 4.40 .
18 Co 6j 31 P 6j 3.69 .
18 Co 6j 32 P 6j 5.46 .
18 Co 6j 33 P 6j 4.69 .
18 Co 6j 34 P 3g 2.33 .
18 Co 6j 35 P 3g 5.60 .
18 Co 6j 36 P 3g 5.66 .
19 Co 6j 20 Co 6j 4.01 .
19 Co 6j 21 Co 6j 6.61 .
19 Co 6j 22 Co 6j 2.61 .
19 Co 6j 23 Co 6j 5.93 .
19 Co 6j 24 Co 1b 5.44 .
19 Co 6j 25 P 3g 4.34 .
19 Co 6j 26 P 3g 5.26 .
19 Co 6j 27 P 3g 5.32 .
19 Co 6j 28 P 6j 4.40 .
19 Co 6j 29 P 6j 2.24 .
19 Co 6j 30 P 6j 2.18 .
19 Co 6j 31 P 6j 5.46 .
19 Co 6j 32 P 6j 4.69 .
19 Co 6j 33 P 6j 3.69 .
19 Co 6j 34 P 3g 5.66 .
19 Co 6j 35 P 3g 2.33 .
19 Co 6j 36 P 3g 5.60 .
20 Co 6j 21 Co 6j 2.61 .
20 Co 6j 22 Co 6j 5.93 .
20 Co 6j 23 Co 6j 6.61 .
20 Co 6j 24 Co 1b 5.44 .
20 Co 6j 25 P 3g 5.32 .
20 Co 6j 26 P 3g 4.34 .
20 Co 6j 27 P 3g 5.26 .
20 Co 6j 28 P 6j 2.18 .
20 Co 6j 29 P 6j 4.40 .
20 Co 6j 30 P 6j 2.24 .
20 Co 6j 31 P 6j 4.69 .
20 Co 6j 32 P 6j 3.69 .
20 Co 6j 33 P 6j 5.46 .
20 Co 6j 34 P 3g 5.60 .
20 Co 6j 35 P 3g 5.66 .
20 Co 6j 36 P 3g 2.33 .
21 Co 6j 22 Co 6j 4.01 .
21 Co 6j 23 Co 6j 4.01 .
21 Co 6j 24 Co 1b 5.44 .
21 Co 6j 25 P 3g 4.34 .
21 Co 6j 26 P 3g 5.32 .
21 Co 6j 27 P 3g 5.26 .
21 Co 6j 28 P 6j 3.69 .
21 Co 6j 29 P 6j 5.46 .
21 Co 6j 30 P 6j 4.69 .
21 Co 6j 31 P 6j 2.24 .
21 Co 6j 32 P 6j 2.18 .
21 Co 6j 33 P 6j 4.40 .
21 Co 6j 34 P 3g 5.66 .
21 Co 6j 35 P 3g 5.60 .
21 Co 6j 36 P 3g 2.33 .
22 Co 6j 23 Co 6j 4.01 .
22 Co 6j 24 Co 1b 5.44 .
22 Co 6j 25 P 3g 5.32 .
22 Co 6j 26 P 3g 5.26 .
22 Co 6j 27 P 3g 4.34 .
22 Co 6j 28 P 6j 5.46 .
22 Co 6j 29 P 6j 4.69 .
22 Co 6j 30 P 6j 3.69 .
22 Co 6j 31 P 6j 4.40 .
22 Co 6j 32 P 6j 2.24 .
22 Co 6j 33 P 6j 2.18 .
22 Co 6j 34 P 3g 5.60 .
22 Co 6j 35 P 3g 2.33 .
22 Co 6j 36 P 3g 5.66 .
23 Co 6j 24 Co 1b 5.44 .
23 Co 6j 25 P 3g 5.26 .
23 Co 6j 26 P 3g 4.34 .
23 Co 6j 27 P 3g 5.32 .
23 Co 6j 28 P 6j 4.69 .
23 Co 6j 29 P 6j 3.69 .
23 Co 6j 30 P 6j 5.46 .
23 Co 6j 31 P 6j 2.18 .
23 Co 6j 32 P 6j 4.40 .
23 Co 6j 33 P 6j 2.24 .
23 Co 6j 34 P 3g 2.33 .
23 Co 6j 35 P 3g 5.66 .
23 Co 6j 36 P 3g 5.60 .
24 Co 1b 25 P 3g 2.10 .
24 Co 1b 26 P 3g 2.10 .
24 Co 1b 27 P 3g 2.10 .
24 Co 1b 28 P 6j 5.34 .
24 Co 1b 29 P 6j 5.34 .
24 Co 1b 30 P 6j 5.34 .
24 Co 1b 31 P 6j 5.34 .
24 Co 1b 32 P 6j 5.34 .
24 Co 1b 33 P 6j 5.34 .
24 Co 1b 34 P 3g 4.28 .
24 Co 1b 35 P 3g 4.28 .
24 Co 1b 36 P 3g 4.28 .
25 P 3g 26 P 3g 3.64 .
25 P 3g 27 P 3g 3.64 .
25 P 3g 28 P 6j 6.97 .
25 P 3g 29 P 6j 3.61 .
25 P 3g 30 P 6j 6.05 .
25 P 3g 31 P 6j 3.61 .
25 P 3g 32 P 6j 6.05 .
25 P 3g 33 P 6j 6.97 .
25 P 3g 34 P 3g 5.45 .
25 P 3g 35 P 3g 3.71 .
25 P 3g 36 P 3g 3.71 .
26 P 3g 27 P 3g 3.64 .
26 P 3g 28 P 6j 6.05 .
26 P 3g 29 P 6j 6.97 .
26 P 3g 30 P 6j 3.61 .
26 P 3g 31 P 6j 6.05 .
26 P 3g 32 P 6j 6.97 .
26 P 3g 33 P 6j 3.61 .
26 P 3g 34 P 3g 3.71 .
26 P 3g 35 P 3g 5.45 .
26 P 3g 36 P 3g 3.71 .
27 P 3g 28 P 6j 3.61 .
27 P 3g 29 P 6j 6.05 .
27 P 3g 30 P 6j 6.97 .
27 P 3g 31 P 6j 6.97 .
27 P 3g 32 P 6j 3.61 .
27 P 3g 33 P 6j 6.05 .
27 P 3g 34 P 3g 3.71 .
27 P 3g 35 P 3g 3.71 .
27 P 3g 36 P 3g 5.45 .
28 P 6j 29 P 6j 3.62 .
28 P 6j 30 P 6j 3.62 .
28 P 6j 31 P 6j 5.93 .
28 P 6j 32 P 6j 3.40 .
28 P 6j 33 P 6j 6.49 .
28 P 6j 34 P 3g 3.74 .
28 P 6j 35 P 3g 6.14 .
28 P 6j 36 P 3g 3.76 .
29 P 6j 30 P 6j 3.62 .
29 P 6j 31 P 6j 3.40 .
29 P 6j 32 P 6j 6.49 .
29 P 6j 33 P 6j 5.93 .
29 P 6j 34 P 3g 3.76 .
29 P 6j 35 P 3g 3.74 .
29 P 6j 36 P 3g 6.14 .
30 P 6j 31 P 6j 6.49 .
30 P 6j 32 P 6j 5.93 .
30 P 6j 33 P 6j 3.40 .
30 P 6j 34 P 3g 6.14 .
30 P 6j 35 P 3g 3.76 .
30 P 6j 36 P 3g 3.74 .
31 P 6j 32 P 6j 3.62 .
31 P 6j 33 P 6j 3.62 .
31 P 6j 34 P 3g 3.76 .
31 P 6j 35 P 3g 6.14 .
31 P 6j 36 P 3g 3.74 .
32 P 6j 33 P 6j 3.62 .
32 P 6j 34 P 3g 6.14 .
32 P 6j 35 P 3g 3.74 .
32 P 6j 36 P 3g 3.76 .
33 P 6j 34 P 3g 3.74 .
33 P 6j 35 P 3g 3.76 .
33 P 6j 36 P 3g 6.14 .
34 P 3g 35 P 3g 6.56 .
34 P 3g 36 P 3g 6.56 .
35 P 3g 36 P 3g 6.56 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1215734
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: