Material:

YZr2Co9

ID:

MMD-1838

Explore database:

Compounds with the same formula: YZr2Co9 (1 entry found)
Compounds with the same elements: Y-Zr-Co (1 entry 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

trigonal

Space group number

160

Hermann-Mauguin

R3m

Hall

R 3 -2"

Point group

3m

Structure data:

Normalized formula

YZr2Co9

The number of formula units per unit cell

3

The total number of atoms per unit cell

36

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

4.8479

b (Å)

4.8479

c (Å)

23.9961

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

488.410

Density (g/cm3)

8.178

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-204.0 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: YZr2Co9

1 entry found

Compounds with the same elements: Y-Zr-Co

1 entry found

Binary compounds in Y-Zr system

No entries found

Binary compounds in Y-Co system

18 entries found

Binary compounds in Zr-Co system

42 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

27.30 μB/cell

Averaged magnetic moment

0.76 μB/atom

Magnetic polarization, Js = μ0Ms

0.65 T (= 517.3 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 Y 3a 0.666667 0.333333 0.193807 -0.16 . .
2 Y 3a 0.333333 0.666667 0.527141 -0.16 . .
3 Y 3a 0.000000 0.000000 0.860474 -0.16 . .
4 Zr 3a 0.000000 0.000000 0.137095 -0.28 . .
5 Zr 3a 0.000000 0.000000 0.000243 -0.26 . .
6 Zr 3a 0.666667 0.333333 0.470428 -0.28 . .
7 Zr 3a 0.666667 0.333333 0.333576 -0.26 . .
8 Zr 3a 0.333333 0.666667 0.803762 -0.28 . .
9 Zr 3a 0.333333 0.666667 0.666910 -0.26 . .
10 Co 9b 0.665903 0.832952 0.252784 1.26 . .
11 Co 9b 0.167048 0.334097 0.252784 1.26 . .
12 Co 9b 0.167048 0.832952 0.252784 1.26 . .
13 Co 9b 0.001924 0.500962 0.081227 1.15 . .
14 Co 9b 0.499038 0.998076 0.081227 1.15 . .
15 Co 9b 0.499038 0.500962 0.081227 1.15 . .
16 Co 9b 0.666667 0.333333 0.000127 1.27 . .
17 Co 9b 0.333333 0.666667 0.000292 1.27 . .
18 Co 9b 0.333333 0.666667 0.166404 1.04 . .
19 Co 9b 0.332570 0.166285 0.586117 1.26 . .
20 Co 9b 0.833715 0.667430 0.586117 1.26 . .
21 Co 9b 0.833715 0.166285 0.586117 1.26 . .
22 Co 9b 0.668590 0.834295 0.414560 1.14 . .
23 Co 9b 0.165705 0.331410 0.414560 1.14 . .
24 Co 9b 0.165705 0.834295 0.414560 1.14 . .
25 Co 9b 0.333333 0.666667 0.333460 1.27 . .
26 Co 9b 0.000000 0.000000 0.333625 1.27 . .
27 Co 9b 0.000000 0.000000 0.499738 1.04 . .
28 Co 3a 0.999237 0.499618 0.919450 1.26 . .
29 Co 3a 0.500382 0.000763 0.919450 1.26 . .
30 Co 3a 0.500382 0.499618 0.919450 1.26 . .
31 Co 3a 0.335257 0.167628 0.747893 1.15 . .
32 Co 3a 0.832372 0.664743 0.747893 1.15 . .
33 Co 3a 0.832372 0.167628 0.747893 1.15 . .
34 Co 3a 0.000000 0.000000 0.666794 1.27 . .
35 Co 3a 0.666667 0.333333 0.666958 1.27 . .
36 Co 3a 0.666667 0.333333 0.833071 1.04 . .
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 Y 3a 2 Y 3a 8.47 .
1 Y 3a 3 Y 3a 8.47 .
1 Y 3a 4 Zr 3a 3.11 .
1 Y 3a 5 Zr 3a 5.42 .
1 Y 3a 6 Zr 3a 6.64 .
1 Y 3a 7 Zr 3a 3.35 .
1 Y 3a 8 Zr 3a 9.77 .
1 Y 3a 9 Zr 3a 11.69 .
1 Y 3a 10 Co 9b 2.81 .
1 Y 3a 11 Co 9b 2.81 .
1 Y 3a 12 Co 9b 2.81 .
1 Y 3a 13 Co 9b 3.05 .
1 Y 3a 14 Co 9b 3.05 .
1 Y 3a 15 Co 9b 3.05 .
1 Y 3a 16 Co 9b 4.65 .
1 Y 3a 17 Co 9b 5.42 .
1 Y 3a 18 Co 9b 2.88 .
1 Y 3a 19 Co 9b 9.52 .
1 Y 3a 20 Co 9b 9.52 .
1 Y 3a 21 Co 9b 9.52 .
1 Y 3a 22 Co 9b 5.83 .
1 Y 3a 23 Co 9b 5.83 .
1 Y 3a 24 Co 9b 5.83 .
1 Y 3a 25 Co 9b 4.37 .
1 Y 3a 26 Co 9b 4.37 .
1 Y 3a 27 Co 9b 7.86 .
1 Y 3a 28 Co 3a 6.73 .
1 Y 3a 29 Co 3a 6.73 .
1 Y 3a 30 Co 3a 6.73 .
1 Y 3a 31 Co 3a 10.79 .
1 Y 3a 32 Co 3a 10.79 .
1 Y 3a 33 Co 3a 10.79 .
1 Y 3a 34 Co 3a 11.69 .
1 Y 3a 35 Co 3a 11.35 .
1 Y 3a 36 Co 3a 8.66 .
2 Y 3a 3 Y 3a 8.47 .
2 Y 3a 4 Zr 3a 9.77 .
2 Y 3a 5 Zr 3a 11.69 .
2 Y 3a 6 Zr 3a 3.11 .
2 Y 3a 7 Zr 3a 5.42 .
2 Y 3a 8 Zr 3a 6.64 .
2 Y 3a 9 Zr 3a 3.35 .
2 Y 3a 10 Co 9b 6.73 .
2 Y 3a 11 Co 9b 6.73 .
2 Y 3a 12 Co 9b 6.73 .
2 Y 3a 13 Co 9b 10.79 .
2 Y 3a 14 Co 9b 10.79 .
2 Y 3a 15 Co 9b 10.79 .
2 Y 3a 16 Co 9b 11.69 .
2 Y 3a 17 Co 9b 11.35 .
2 Y 3a 18 Co 9b 8.66 .
2 Y 3a 19 Co 9b 2.81 .
2 Y 3a 20 Co 9b 2.81 .
2 Y 3a 21 Co 9b 2.81 .
2 Y 3a 22 Co 9b 3.05 .
2 Y 3a 23 Co 9b 3.05 .
2 Y 3a 24 Co 9b 3.05 .
2 Y 3a 25 Co 9b 4.65 .
2 Y 3a 26 Co 9b 5.42 .
2 Y 3a 27 Co 9b 2.88 .
2 Y 3a 28 Co 3a 9.52 .
2 Y 3a 29 Co 3a 9.52 .
2 Y 3a 30 Co 3a 9.52 .
2 Y 3a 31 Co 3a 5.83 .
2 Y 3a 32 Co 3a 5.83 .
2 Y 3a 33 Co 3a 5.83 .
2 Y 3a 34 Co 3a 4.37 .
2 Y 3a 35 Co 3a 4.37 .
2 Y 3a 36 Co 3a 7.86 .
3 Y 3a 4 Zr 3a 6.64 .
3 Y 3a 5 Zr 3a 3.35 .
3 Y 3a 6 Zr 3a 9.77 .
3 Y 3a 7 Zr 3a 11.69 .
3 Y 3a 8 Zr 3a 3.11 .
3 Y 3a 9 Zr 3a 5.42 .
3 Y 3a 10 Co 9b 9.52 .
3 Y 3a 11 Co 9b 9.52 .
3 Y 3a 12 Co 9b 9.52 .
3 Y 3a 13 Co 9b 5.83 .
3 Y 3a 14 Co 9b 5.83 .
3 Y 3a 15 Co 9b 5.83 .
3 Y 3a 16 Co 9b 4.37 .
3 Y 3a 17 Co 9b 4.37 .
3 Y 3a 18 Co 9b 7.86 .
3 Y 3a 19 Co 9b 6.73 .
3 Y 3a 20 Co 9b 6.73 .
3 Y 3a 21 Co 9b 6.73 .
3 Y 3a 22 Co 9b 10.79 .
3 Y 3a 23 Co 9b 10.79 .
3 Y 3a 24 Co 9b 10.79 .
3 Y 3a 25 Co 9b 11.69 .
3 Y 3a 26 Co 9b 11.35 .
3 Y 3a 27 Co 9b 8.66 .
3 Y 3a 28 Co 3a 2.81 .
3 Y 3a 29 Co 3a 2.81 .
3 Y 3a 30 Co 3a 2.81 .
3 Y 3a 31 Co 3a 3.05 .
3 Y 3a 32 Co 3a 3.05 .
3 Y 3a 33 Co 3a 3.05 .
3 Y 3a 34 Co 3a 4.65 .
3 Y 3a 35 Co 3a 5.42 .
3 Y 3a 36 Co 3a 2.88 .
4 Zr 3a 5 Zr 3a 3.28 .
4 Zr 3a 6 Zr 3a 8.47 .
4 Zr 3a 7 Zr 3a 5.48 .
4 Zr 3a 8 Zr 3a 8.47 .
4 Zr 3a 9 Zr 3a 11.62 .
4 Zr 3a 10 Co 9b 3.11 .
4 Zr 3a 11 Co 9b 3.11 .
4 Zr 3a 12 Co 9b 3.11 .
4 Zr 3a 13 Co 9b 2.77 .
4 Zr 3a 14 Co 9b 2.77 .
4 Zr 3a 15 Co 9b 2.77 .
4 Zr 3a 16 Co 9b 4.32 .
4 Zr 3a 17 Co 9b 4.31 .
4 Zr 3a 18 Co 9b 2.89 .
4 Zr 3a 19 Co 9b 10.86 .
4 Zr 3a 20 Co 9b 10.86 .
4 Zr 3a 21 Co 9b 10.86 .
4 Zr 3a 22 Co 9b 6.80 .
4 Zr 3a 23 Co 9b 6.80 .
4 Zr 3a 24 Co 9b 6.80 .
4 Zr 3a 25 Co 9b 5.48 .
4 Zr 3a 26 Co 9b 4.72 .
4 Zr 3a 27 Co 9b 8.70 .
4 Zr 3a 28 Co 3a 5.76 .
4 Zr 3a 29 Co 3a 5.76 .
4 Zr 3a 30 Co 3a 5.76 .
4 Zr 3a 31 Co 3a 9.44 .
4 Zr 3a 32 Co 3a 9.44 .
4 Zr 3a 33 Co 3a 9.44 .
4 Zr 3a 34 Co 3a 11.29 .
4 Zr 3a 35 Co 3a 11.62 .
4 Zr 3a 36 Co 3a 7.81 .
5 Zr 3a 6 Zr 3a 11.62 .
5 Zr 3a 7 Zr 3a 8.47 .
5 Zr 3a 8 Zr 3a 5.48 .
5 Zr 3a 9 Zr 3a 8.47 .
5 Zr 3a 10 Co 9b 6.22 .
5 Zr 3a 11 Co 9b 6.22 .
5 Zr 3a 12 Co 9b 6.22 .
5 Zr 3a 13 Co 9b 3.11 .
5 Zr 3a 14 Co 9b 3.11 .
5 Zr 3a 15 Co 9b 3.11 .
5 Zr 3a 16 Co 9b 2.80 .
5 Zr 3a 17 Co 9b 2.80 .
5 Zr 3a 18 Co 9b 4.87 .
5 Zr 3a 19 Co 9b 10.04 .
5 Zr 3a 20 Co 9b 10.04 .
5 Zr 3a 21 Co 9b 10.04 .
5 Zr 3a 22 Co 9b 10.04 .
5 Zr 3a 23 Co 9b 10.04 .
5 Zr 3a 24 Co 9b 10.04 .
5 Zr 3a 25 Co 9b 8.47 .
5 Zr 3a 26 Co 9b 8.00 .
5 Zr 3a 27 Co 9b 11.99 .
5 Zr 3a 28 Co 3a 3.10 .
5 Zr 3a 29 Co 3a 3.10 .
5 Zr 3a 30 Co 3a 3.10 .
5 Zr 3a 31 Co 3a 6.22 .
5 Zr 3a 32 Co 3a 6.22 .
5 Zr 3a 33 Co 3a 6.22 .
5 Zr 3a 34 Co 3a 8.00 .
5 Zr 3a 35 Co 3a 8.47 .
5 Zr 3a 36 Co 3a 4.89 .
6 Zr 3a 7 Zr 3a 3.28 .
6 Zr 3a 8 Zr 3a 8.47 .
6 Zr 3a 9 Zr 3a 5.48 .
6 Zr 3a 10 Co 9b 5.76 .
6 Zr 3a 11 Co 9b 5.76 .
6 Zr 3a 12 Co 9b 5.76 .
6 Zr 3a 13 Co 9b 9.44 .
6 Zr 3a 14 Co 9b 9.44 .
6 Zr 3a 15 Co 9b 9.44 .
6 Zr 3a 16 Co 9b 11.29 .
6 Zr 3a 17 Co 9b 11.62 .
6 Zr 3a 18 Co 9b 7.81 .
6 Zr 3a 19 Co 9b 3.11 .
6 Zr 3a 20 Co 9b 3.11 .
6 Zr 3a 21 Co 9b 3.11 .
6 Zr 3a 22 Co 9b 2.77 .
6 Zr 3a 23 Co 9b 2.77 .
6 Zr 3a 24 Co 9b 2.77 .
6 Zr 3a 25 Co 9b 4.32 .
6 Zr 3a 26 Co 9b 4.31 .
6 Zr 3a 27 Co 9b 2.89 .
6 Zr 3a 28 Co 3a 10.86 .
6 Zr 3a 29 Co 3a 10.86 .
6 Zr 3a 30 Co 3a 10.86 .
6 Zr 3a 31 Co 3a 6.80 .
6 Zr 3a 32 Co 3a 6.80 .
6 Zr 3a 33 Co 3a 6.80 .
6 Zr 3a 34 Co 3a 5.48 .
6 Zr 3a 35 Co 3a 4.72 .
6 Zr 3a 36 Co 3a 8.70 .
7 Zr 3a 8 Zr 3a 11.62 .
7 Zr 3a 9 Zr 3a 8.47 .
7 Zr 3a 10 Co 9b 3.10 .
7 Zr 3a 11 Co 9b 3.10 .
7 Zr 3a 12 Co 9b 3.10 .
7 Zr 3a 13 Co 9b 6.22 .
7 Zr 3a 14 Co 9b 6.22 .
7 Zr 3a 15 Co 9b 6.22 .
7 Zr 3a 16 Co 9b 8.00 .
7 Zr 3a 17 Co 9b 8.47 .
7 Zr 3a 18 Co 9b 4.89 .
7 Zr 3a 19 Co 9b 6.22 .
7 Zr 3a 20 Co 9b 6.22 .
7 Zr 3a 21 Co 9b 6.22 .
7 Zr 3a 22 Co 9b 3.11 .
7 Zr 3a 23 Co 9b 3.11 .
7 Zr 3a 24 Co 9b 3.11 .
7 Zr 3a 25 Co 9b 2.80 .
7 Zr 3a 26 Co 9b 2.80 .
7 Zr 3a 27 Co 9b 4.87 .
7 Zr 3a 28 Co 3a 10.04 .
7 Zr 3a 29 Co 3a 10.04 .
7 Zr 3a 30 Co 3a 10.04 .
7 Zr 3a 31 Co 3a 10.04 .
7 Zr 3a 32 Co 3a 10.04 .
7 Zr 3a 33 Co 3a 10.04 .
7 Zr 3a 34 Co 3a 8.47 .
7 Zr 3a 35 Co 3a 8.00 .
7 Zr 3a 36 Co 3a 11.99 .
8 Zr 3a 9 Zr 3a 3.28 .
8 Zr 3a 10 Co 9b 10.86 .
8 Zr 3a 11 Co 9b 10.86 .
8 Zr 3a 12 Co 9b 10.86 .
8 Zr 3a 13 Co 9b 6.80 .
8 Zr 3a 14 Co 9b 6.80 .
8 Zr 3a 15 Co 9b 6.80 .
8 Zr 3a 16 Co 9b 5.48 .
8 Zr 3a 17 Co 9b 4.72 .
8 Zr 3a 18 Co 9b 8.70 .
8 Zr 3a 19 Co 9b 5.76 .
8 Zr 3a 20 Co 9b 5.76 .
8 Zr 3a 21 Co 9b 5.76 .
8 Zr 3a 22 Co 9b 9.44 .
8 Zr 3a 23 Co 9b 9.44 .
8 Zr 3a 24 Co 9b 9.44 .
8 Zr 3a 25 Co 9b 11.29 .
8 Zr 3a 26 Co 9b 11.62 .
8 Zr 3a 27 Co 9b 7.81 .
8 Zr 3a 28 Co 3a 3.11 .
8 Zr 3a 29 Co 3a 3.11 .
8 Zr 3a 30 Co 3a 3.11 .
8 Zr 3a 31 Co 3a 2.77 .
8 Zr 3a 32 Co 3a 2.77 .
8 Zr 3a 33 Co 3a 2.77 .
8 Zr 3a 34 Co 3a 4.32 .
8 Zr 3a 35 Co 3a 4.31 .
8 Zr 3a 36 Co 3a 2.89 .
9 Zr 3a 10 Co 9b 10.04 .
9 Zr 3a 11 Co 9b 10.04 .
9 Zr 3a 12 Co 9b 10.04 .
9 Zr 3a 13 Co 9b 10.04 .
9 Zr 3a 14 Co 9b 10.04 .
9 Zr 3a 15 Co 9b 10.04 .
9 Zr 3a 16 Co 9b 8.47 .
9 Zr 3a 17 Co 9b 8.00 .
9 Zr 3a 18 Co 9b 11.99 .
9 Zr 3a 19 Co 9b 3.10 .
9 Zr 3a 20 Co 9b 3.10 .
9 Zr 3a 21 Co 9b 3.10 .
9 Zr 3a 22 Co 9b 6.22 .
9 Zr 3a 23 Co 9b 6.22 .
9 Zr 3a 24 Co 9b 6.22 .
9 Zr 3a 25 Co 9b 8.00 .
9 Zr 3a 26 Co 9b 8.47 .
9 Zr 3a 27 Co 9b 4.89 .
9 Zr 3a 28 Co 3a 6.22 .
9 Zr 3a 29 Co 3a 6.22 .
9 Zr 3a 30 Co 3a 6.22 .
9 Zr 3a 31 Co 3a 3.11 .
9 Zr 3a 32 Co 3a 3.11 .
9 Zr 3a 33 Co 3a 3.11 .
9 Zr 3a 34 Co 3a 2.80 .
9 Zr 3a 35 Co 3a 2.80 .
9 Zr 3a 36 Co 3a 4.87 .
10 Co 9b 11 Co 9b 2.42 .
10 Co 9b 12 Co 9b 2.42 .
10 Co 9b 13 Co 9b 4.97 .
10 Co 9b 14 Co 9b 4.35 .
10 Co 9b 15 Co 9b 4.35 .
10 Co 9b 16 Co 9b 6.53 .
10 Co 9b 17 Co 9b 6.22 .
10 Co 9b 18 Co 9b 2.50 .
10 Co 9b 19 Co 9b 8.47 .
10 Co 9b 20 Co 9b 8.12 .
10 Co 9b 21 Co 9b 8.12 .
10 Co 9b 22 Co 9b 3.88 .
10 Co 9b 23 Co 9b 4.57 .
10 Co 9b 24 Co 9b 4.57 .
10 Co 9b 25 Co 9b 2.39 .
10 Co 9b 26 Co 9b 2.39 .
10 Co 9b 27 Co 9b 6.09 .
10 Co 9b 28 Co 3a 8.47 .
10 Co 9b 29 Co 3a 8.12 .
10 Co 9b 30 Co 3a 8.12 .
10 Co 9b 31 Co 3a 12.20 .
10 Co 9b 32 Co 3a 11.96 .
10 Co 9b 33 Co 3a 11.96 .
10 Co 9b 34 Co 3a 10.03 .
10 Co 9b 35 Co 3a 10.23 .
10 Co 9b 36 Co 3a 10.36 .
11 Co 9b 12 Co 9b 2.42 .
11 Co 9b 13 Co 9b 4.35 .
11 Co 9b 14 Co 9b 4.97 .
11 Co 9b 15 Co 9b 4.35 .
11 Co 9b 16 Co 9b 6.53 .
11 Co 9b 17 Co 9b 6.22 .
11 Co 9b 18 Co 9b 2.50 .
11 Co 9b 19 Co 9b 8.12 .
11 Co 9b 20 Co 9b 8.47 .
11 Co 9b 21 Co 9b 8.12 .
11 Co 9b 22 Co 9b 4.57 .
11 Co 9b 23 Co 9b 3.88 .
11 Co 9b 24 Co 9b 4.57 .
11 Co 9b 25 Co 9b 2.39 .
11 Co 9b 26 Co 9b 2.39 .
11 Co 9b 27 Co 9b 6.09 .
11 Co 9b 28 Co 3a 8.12 .
11 Co 9b 29 Co 3a 8.47 .
11 Co 9b 30 Co 3a 8.12 .
11 Co 9b 31 Co 3a 11.96 .
11 Co 9b 32 Co 3a 12.20 .
11 Co 9b 33 Co 3a 11.96 .
11 Co 9b 34 Co 3a 10.03 .
11 Co 9b 35 Co 3a 10.23 .
11 Co 9b 36 Co 3a 10.36 .
12 Co 9b 13 Co 9b 4.35 .
12 Co 9b 14 Co 9b 4.35 .
12 Co 9b 15 Co 9b 4.97 .
12 Co 9b 16 Co 9b 6.53 .
12 Co 9b 17 Co 9b 6.22 .
12 Co 9b 18 Co 9b 2.50 .
12 Co 9b 19 Co 9b 8.12 .
12 Co 9b 20 Co 9b 8.12 .
12 Co 9b 21 Co 9b 8.47 .
12 Co 9b 22 Co 9b 4.57 .
12 Co 9b 23 Co 9b 4.57 .
12 Co 9b 24 Co 9b 3.88 .
12 Co 9b 25 Co 9b 2.39 .
12 Co 9b 26 Co 9b 2.39 .
12 Co 9b 27 Co 9b 6.09 .
12 Co 9b 28 Co 3a 8.12 .
12 Co 9b 29 Co 3a 8.12 .
12 Co 9b 30 Co 3a 8.47 .
12 Co 9b 31 Co 3a 11.96 .
12 Co 9b 32 Co 3a 11.96 .
12 Co 9b 33 Co 3a 12.20 .
12 Co 9b 34 Co 3a 10.03 .
12 Co 9b 35 Co 3a 10.23 .
12 Co 9b 36 Co 3a 10.36 .
13 Co 9b 14 Co 9b 2.41 .
13 Co 9b 15 Co 9b 2.41 .
13 Co 9b 16 Co 9b 2.40 .
13 Co 9b 17 Co 9b 2.39 .
13 Co 9b 18 Co 9b 2.47 .
13 Co 9b 19 Co 9b 12.20 .
13 Co 9b 20 Co 9b 11.96 .
13 Co 9b 21 Co 9b 11.96 .
13 Co 9b 22 Co 9b 8.47 .
13 Co 9b 23 Co 9b 8.12 .
13 Co 9b 24 Co 9b 8.12 .
13 Co 9b 25 Co 9b 6.21 .
13 Co 9b 26 Co 9b 6.52 .
13 Co 9b 27 Co 9b 10.33 .
13 Co 9b 28 Co 3a 3.88 .
13 Co 9b 29 Co 3a 4.57 .
13 Co 9b 30 Co 3a 4.57 .
13 Co 9b 31 Co 3a 8.47 .
13 Co 9b 32 Co 3a 8.12 .
13 Co 9b 33 Co 3a 8.12 .
13 Co 9b 34 Co 3a 10.24 .
13 Co 9b 35 Co 3a 10.04 .
13 Co 9b 36 Co 3a 6.12 .
14 Co 9b 15 Co 9b 2.41 .
14 Co 9b 16 Co 9b 2.40 .
14 Co 9b 17 Co 9b 2.39 .
14 Co 9b 18 Co 9b 2.47 .
14 Co 9b 19 Co 9b 11.96 .
14 Co 9b 20 Co 9b 12.20 .
14 Co 9b 21 Co 9b 11.96 .
14 Co 9b 22 Co 9b 8.12 .
14 Co 9b 23 Co 9b 8.47 .
14 Co 9b 24 Co 9b 8.12 .
14 Co 9b 25 Co 9b 6.21 .
14 Co 9b 26 Co 9b 6.52 .
14 Co 9b 27 Co 9b 10.33 .
14 Co 9b 28 Co 3a 4.57 .
14 Co 9b 29 Co 3a 3.88 .
14 Co 9b 30 Co 3a 4.57 .
14 Co 9b 31 Co 3a 8.12 .
14 Co 9b 32 Co 3a 8.47 .
14 Co 9b 33 Co 3a 8.12 .
14 Co 9b 34 Co 3a 10.24 .
14 Co 9b 35 Co 3a 10.04 .
14 Co 9b 36 Co 3a 6.12 .
15 Co 9b 16 Co 9b 2.40 .
15 Co 9b 17 Co 9b 2.39 .
15 Co 9b 18 Co 9b 2.47 .
15 Co 9b 19 Co 9b 11.96 .
15 Co 9b 20 Co 9b 11.96 .
15 Co 9b 21 Co 9b 12.20 .
15 Co 9b 22 Co 9b 8.12 .
15 Co 9b 23 Co 9b 8.12 .
15 Co 9b 24 Co 9b 8.47 .
15 Co 9b 25 Co 9b 6.21 .
15 Co 9b 26 Co 9b 6.52 .
15 Co 9b 27 Co 9b 10.33 .
15 Co 9b 28 Co 3a 4.57 .
15 Co 9b 29 Co 3a 4.57 .
15 Co 9b 30 Co 3a 3.88 .
15 Co 9b 31 Co 3a 8.12 .
15 Co 9b 32 Co 3a 8.12 .
15 Co 9b 33 Co 3a 8.47 .
15 Co 9b 34 Co 3a 10.24 .
15 Co 9b 35 Co 3a 10.04 .
15 Co 9b 36 Co 3a 6.12 .
16 Co 9b 17 Co 9b 2.80 .
16 Co 9b 18 Co 9b 4.87 .
16 Co 9b 19 Co 9b 10.03 .
16 Co 9b 20 Co 9b 10.03 .
16 Co 9b 21 Co 9b 10.03 .
16 Co 9b 22 Co 9b 10.24 .
16 Co 9b 23 Co 9b 10.24 .
16 Co 9b 24 Co 9b 10.24 .
16 Co 9b 25 Co 9b 8.47 .
16 Co 9b 26 Co 9b 8.48 .
16 Co 9b 27 Co 9b 12.31 .
16 Co 9b 28 Co 3a 2.39 .
16 Co 9b 29 Co 3a 2.39 .
16 Co 9b 30 Co 3a 2.39 .
16 Co 9b 31 Co 3a 6.21 .
16 Co 9b 32 Co 3a 6.21 .
16 Co 9b 33 Co 3a 6.21 .
16 Co 9b 34 Co 3a 8.47 .
16 Co 9b 35 Co 3a 7.99 .
16 Co 9b 36 Co 3a 4.01 .
17 Co 9b 18 Co 9b 3.99 .
17 Co 9b 19 Co 9b 10.23 .
17 Co 9b 20 Co 9b 10.23 .
17 Co 9b 21 Co 9b 10.23 .
17 Co 9b 22 Co 9b 10.04 .
17 Co 9b 23 Co 9b 10.04 .
17 Co 9b 24 Co 9b 10.04 .
17 Co 9b 25 Co 9b 7.99 .
17 Co 9b 26 Co 9b 8.47 .
17 Co 9b 27 Co 9b 12.31 .
17 Co 9b 28 Co 3a 2.39 .
17 Co 9b 29 Co 3a 2.39 .
17 Co 9b 30 Co 3a 2.39 .
17 Co 9b 31 Co 3a 6.52 .
17 Co 9b 32 Co 3a 6.52 .
17 Co 9b 33 Co 3a 6.52 .
17 Co 9b 34 Co 3a 8.48 .
17 Co 9b 35 Co 3a 8.47 .
17 Co 9b 36 Co 3a 4.89 .
18 Co 9b 19 Co 9b 10.36 .
18 Co 9b 20 Co 9b 10.36 .
18 Co 9b 21 Co 9b 10.36 .
18 Co 9b 22 Co 9b 6.12 .
18 Co 9b 23 Co 9b 6.12 .
18 Co 9b 24 Co 9b 6.12 .
18 Co 9b 25 Co 9b 4.01 .
18 Co 9b 26 Co 9b 4.89 .
18 Co 9b 27 Co 9b 8.47 .
18 Co 9b 28 Co 3a 6.09 .
18 Co 9b 29 Co 3a 6.09 .
18 Co 9b 30 Co 3a 6.09 .
18 Co 9b 31 Co 3a 10.33 .
18 Co 9b 32 Co 3a 10.33 .
18 Co 9b 33 Co 3a 10.33 .
18 Co 9b 34 Co 3a 12.31 .
18 Co 9b 35 Co 3a 12.31 .
18 Co 9b 36 Co 3a 8.47 .
19 Co 9b 20 Co 9b 2.42 .
19 Co 9b 21 Co 9b 2.42 .
19 Co 9b 22 Co 9b 4.97 .
19 Co 9b 23 Co 9b 4.35 .
19 Co 9b 24 Co 9b 4.35 .
19 Co 9b 25 Co 9b 6.53 .
19 Co 9b 26 Co 9b 6.22 .
19 Co 9b 27 Co 9b 2.50 .
19 Co 9b 28 Co 3a 8.47 .
19 Co 9b 29 Co 3a 8.12 .
19 Co 9b 30 Co 3a 8.12 .
19 Co 9b 31 Co 3a 3.88 .
19 Co 9b 32 Co 3a 4.57 .
19 Co 9b 33 Co 3a 4.57 .
19 Co 9b 34 Co 3a 2.39 .
19 Co 9b 35 Co 3a 2.39 .
19 Co 9b 36 Co 3a 6.09 .
20 Co 9b 21 Co 9b 2.42 .
20 Co 9b 22 Co 9b 4.35 .
20 Co 9b 23 Co 9b 4.97 .
20 Co 9b 24 Co 9b 4.35 .
20 Co 9b 25 Co 9b 6.53 .
20 Co 9b 26 Co 9b 6.22 .
20 Co 9b 27 Co 9b 2.50 .
20 Co 9b 28 Co 3a 8.12 .
20 Co 9b 29 Co 3a 8.47 .
20 Co 9b 30 Co 3a 8.12 .
20 Co 9b 31 Co 3a 4.57 .
20 Co 9b 32 Co 3a 3.88 .
20 Co 9b 33 Co 3a 4.57 .
20 Co 9b 34 Co 3a 2.39 .
20 Co 9b 35 Co 3a 2.39 .
20 Co 9b 36 Co 3a 6.09 .
21 Co 9b 22 Co 9b 4.35 .
21 Co 9b 23 Co 9b 4.35 .
21 Co 9b 24 Co 9b 4.97 .
21 Co 9b 25 Co 9b 6.53 .
21 Co 9b 26 Co 9b 6.22 .
21 Co 9b 27 Co 9b 2.50 .
21 Co 9b 28 Co 3a 8.12 .
21 Co 9b 29 Co 3a 8.12 .
21 Co 9b 30 Co 3a 8.47 .
21 Co 9b 31 Co 3a 4.57 .
21 Co 9b 32 Co 3a 4.57 .
21 Co 9b 33 Co 3a 3.88 .
21 Co 9b 34 Co 3a 2.39 .
21 Co 9b 35 Co 3a 2.39 .
21 Co 9b 36 Co 3a 6.09 .
22 Co 9b 23 Co 9b 2.41 .
22 Co 9b 24 Co 9b 2.41 .
22 Co 9b 25 Co 9b 2.40 .
22 Co 9b 26 Co 9b 2.39 .
22 Co 9b 27 Co 9b 2.47 .
22 Co 9b 28 Co 3a 12.20 .
22 Co 9b 29 Co 3a 11.96 .
22 Co 9b 30 Co 3a 11.96 .
22 Co 9b 31 Co 3a 8.47 .
22 Co 9b 32 Co 3a 8.12 .
22 Co 9b 33 Co 3a 8.12 .
22 Co 9b 34 Co 3a 6.21 .
22 Co 9b 35 Co 3a 6.52 .
22 Co 9b 36 Co 3a 10.33 .
23 Co 9b 24 Co 9b 2.41 .
23 Co 9b 25 Co 9b 2.40 .
23 Co 9b 26 Co 9b 2.39 .
23 Co 9b 27 Co 9b 2.47 .
23 Co 9b 28 Co 3a 11.96 .
23 Co 9b 29 Co 3a 12.20 .
23 Co 9b 30 Co 3a 11.96 .
23 Co 9b 31 Co 3a 8.12 .
23 Co 9b 32 Co 3a 8.47 .
23 Co 9b 33 Co 3a 8.12 .
23 Co 9b 34 Co 3a 6.21 .
23 Co 9b 35 Co 3a 6.52 .
23 Co 9b 36 Co 3a 10.33 .
24 Co 9b 25 Co 9b 2.40 .
24 Co 9b 26 Co 9b 2.39 .
24 Co 9b 27 Co 9b 2.47 .
24 Co 9b 28 Co 3a 11.96 .
24 Co 9b 29 Co 3a 11.96 .
24 Co 9b 30 Co 3a 12.20 .
24 Co 9b 31 Co 3a 8.12 .
24 Co 9b 32 Co 3a 8.12 .
24 Co 9b 33 Co 3a 8.47 .
24 Co 9b 34 Co 3a 6.21 .
24 Co 9b 35 Co 3a 6.52 .
24 Co 9b 36 Co 3a 10.33 .
25 Co 9b 26 Co 9b 2.80 .
25 Co 9b 27 Co 9b 4.87 .
25 Co 9b 28 Co 3a 10.03 .
25 Co 9b 29 Co 3a 10.03 .
25 Co 9b 30 Co 3a 10.03 .
25 Co 9b 31 Co 3a 10.24 .
25 Co 9b 32 Co 3a 10.24 .
25 Co 9b 33 Co 3a 10.24 .
25 Co 9b 34 Co 3a 8.47 .
25 Co 9b 35 Co 3a 8.48 .
25 Co 9b 36 Co 3a 12.31 .
26 Co 9b 27 Co 9b 3.99 .
26 Co 9b 28 Co 3a 10.23 .
26 Co 9b 29 Co 3a 10.23 .
26 Co 9b 30 Co 3a 10.23 .
26 Co 9b 31 Co 3a 10.04 .
26 Co 9b 32 Co 3a 10.04 .
26 Co 9b 33 Co 3a 10.04 .
26 Co 9b 34 Co 3a 7.99 .
26 Co 9b 35 Co 3a 8.47 .
26 Co 9b 36 Co 3a 12.31 .
27 Co 9b 28 Co 3a 10.36 .
27 Co 9b 29 Co 3a 10.36 .
27 Co 9b 30 Co 3a 10.36 .
27 Co 9b 31 Co 3a 6.12 .
27 Co 9b 32 Co 3a 6.12 .
27 Co 9b 33 Co 3a 6.12 .
27 Co 9b 34 Co 3a 4.01 .
27 Co 9b 35 Co 3a 4.89 .
27 Co 9b 36 Co 3a 8.47 .
28 Co 3a 29 Co 3a 2.42 .
28 Co 3a 30 Co 3a 2.42 .
28 Co 3a 31 Co 3a 4.97 .
28 Co 3a 32 Co 3a 4.35 .
28 Co 3a 33 Co 3a 4.35 .
28 Co 3a 34 Co 3a 6.53 .
28 Co 3a 35 Co 3a 6.22 .
28 Co 3a 36 Co 3a 2.50 .
29 Co 3a 30 Co 3a 2.42 .
29 Co 3a 31 Co 3a 4.35 .
29 Co 3a 32 Co 3a 4.97 .
29 Co 3a 33 Co 3a 4.35 .
29 Co 3a 34 Co 3a 6.53 .
29 Co 3a 35 Co 3a 6.22 .
29 Co 3a 36 Co 3a 2.50 .
30 Co 3a 31 Co 3a 4.35 .
30 Co 3a 32 Co 3a 4.35 .
30 Co 3a 33 Co 3a 4.97 .
30 Co 3a 34 Co 3a 6.53 .
30 Co 3a 35 Co 3a 6.22 .
30 Co 3a 36 Co 3a 2.50 .
31 Co 3a 32 Co 3a 2.41 .
31 Co 3a 33 Co 3a 2.41 .
31 Co 3a 34 Co 3a 2.40 .
31 Co 3a 35 Co 3a 2.39 .
31 Co 3a 36 Co 3a 2.47 .
32 Co 3a 33 Co 3a 2.41 .
32 Co 3a 34 Co 3a 2.40 .
32 Co 3a 35 Co 3a 2.39 .
32 Co 3a 36 Co 3a 2.47 .
33 Co 3a 34 Co 3a 2.40 .
33 Co 3a 35 Co 3a 2.39 .
33 Co 3a 36 Co 3a 2.47 .
34 Co 3a 35 Co 3a 2.80 .
34 Co 3a 36 Co 3a 4.87 .
35 Co 3a 36 Co 3a 3.99 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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-1215821
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