Material:

Zr3MnCo8

ID:

MMD-2528

Explore database:

Compounds with the same formula: Zr3MnCo8 (1 entry found)
Compounds with the same elements: Zr-Mn-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

Zr3MnCo8

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)

4.8074

b (Å)

4.8074

c (Å)

23.4938

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

470.216

Density (g/cm3)

8.476

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-252.1 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: Zr3MnCo8

1 entry found

Compounds with the same elements: Zr-Mn-Co

1 entry found

Binary compounds in Zr-Mn system

7 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Mn-Co system

4 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

29.64 μB/cell

Averaged magnetic moment

0.82 μB/atom

Magnetic polarization, Js = μ0Ms

0.73 T (= 580.9 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 3a 0.333333 0.666667 0.043822 -0.21 . .
2 Zr 3a 0.666667 0.333333 0.322862 -0.15 . .
3 Zr 3a 0.333333 0.666667 0.173569 -0.16 . .
4 Zr 3a 0.000000 0.000000 0.377155 -0.21 . .
5 Zr 3a 0.333333 0.666667 0.656195 -0.15 . .
6 Zr 3a 0.000000 0.000000 0.506902 -0.16 . .
7 Zr 3a 0.666667 0.333333 0.710489 -0.21 . .
8 Zr 3a 0.000000 0.000000 0.989528 -0.15 . .
9 Zr 3a 0.666667 0.333333 0.840236 -0.16 . .
10 Mn 3a 0.666667 0.333333 0.196839 3.23 . .
11 Mn 3a 0.333333 0.666667 0.530172 3.23 . .
12 Mn 3a 0.000000 0.000000 0.863506 3.23 . .
13 Co 9b 0.667393 0.833697 0.270893 0.88 . .
14 Co 9b 0.333642 0.166821 0.107286 0.96 . .
15 Co 9b 0.166303 0.332607 0.270893 0.88 . .
16 Co 9b 0.833179 0.666358 0.107286 0.96 . .
17 Co 9b 0.000000 0.000000 0.189453 1.25 . .
18 Co 9b 0.666667 0.333333 0.022252 0.94 . .
19 Co 9b 0.166303 0.833697 0.270893 0.88 . .
20 Co 9b 0.833179 0.166821 0.107286 0.96 . .
21 Co 9b 0.334060 0.167030 0.604226 0.88 . .
22 Co 9b 0.000308 0.500154 0.440619 0.96 . .
23 Co 9b 0.832970 0.665940 0.604226 0.88 . .
24 Co 9b 0.499846 0.999692 0.440619 0.96 . .
25 Co 9b 0.666667 0.333333 0.522787 1.25 . .
26 Co 9b 0.333333 0.666667 0.355585 0.94 . .
27 Co 9b 0.832970 0.167030 0.604226 0.88 . .
28 Co 9b 0.499846 0.500154 0.440619 0.96 . .
29 Co 9b 0.000726 0.500363 0.937560 0.88 . .
30 Co 9b 0.666975 0.833487 0.773952 0.96 . .
31 Co 3a 0.499637 0.999274 0.937560 0.88 . .
32 Co 3a 0.166513 0.333025 0.773952 0.96 . .
33 Co 3a 0.333333 0.666667 0.856120 1.25 . .
34 Co 3a 0.000000 0.000000 0.688919 0.94 . .
35 Co 3a 0.499637 0.500363 0.937560 0.88 . .
36 Co 3a 0.166513 0.833487 0.773952 0.96 . .
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 3a 2 Zr 3a 7.12 .
1 Zr 3a 3 Zr 3a 3.05 .
1 Zr 3a 4 Zr 3a 8.31 .
1 Zr 3a 5 Zr 3a 9.11 .
1 Zr 3a 6 Zr 3a 11.23 .
1 Zr 3a 7 Zr 3a 8.31 .
1 Zr 3a 8 Zr 3a 3.05 .
1 Zr 3a 9 Zr 3a 5.53 .
1 Zr 3a 10 Mn 3a 4.54 .
1 Zr 3a 11 Mn 3a 11.43 .
1 Zr 3a 12 Mn 3a 5.06 .
1 Zr 3a 13 Co 9b 5.51 .
1 Zr 3a 14 Co 9b 2.83 .
1 Zr 3a 15 Co 9b 5.51 .
1 Zr 3a 16 Co 9b 2.83 .
1 Zr 3a 17 Co 9b 4.41 .
1 Zr 3a 18 Co 9b 2.82 .
1 Zr 3a 19 Co 9b 5.51 .
1 Zr 3a 20 Co 9b 2.83 .
1 Zr 3a 21 Co 9b 10.60 .
1 Zr 3a 22 Co 9b 9.42 .
1 Zr 3a 23 Co 9b 10.60 .
1 Zr 3a 24 Co 9b 9.42 .
1 Zr 3a 25 Co 9b 11.59 .
1 Zr 3a 26 Co 9b 7.32 .
1 Zr 3a 27 Co 9b 10.60 .
1 Zr 3a 28 Co 9b 9.42 .
1 Zr 3a 29 Co 9b 2.85 .
1 Zr 3a 30 Co 9b 6.49 .
1 Zr 3a 31 Co 3a 2.85 .
1 Zr 3a 32 Co 3a 6.49 .
1 Zr 3a 33 Co 3a 4.41 .
1 Zr 3a 34 Co 3a 8.79 .
1 Zr 3a 35 Co 3a 2.85 .
1 Zr 3a 36 Co 3a 6.49 .
2 Zr 3a 3 Zr 3a 4.47 .
2 Zr 3a 4 Zr 3a 3.05 .
2 Zr 3a 5 Zr 3a 8.31 .
2 Zr 3a 6 Zr 3a 5.14 .
2 Zr 3a 7 Zr 3a 9.11 .
2 Zr 3a 8 Zr 3a 8.31 .
2 Zr 3a 9 Zr 3a 11.34 .
2 Zr 3a 10 Mn 3a 2.96 .
2 Zr 3a 11 Mn 3a 5.61 .
2 Zr 3a 12 Mn 3a 11.14 .
2 Zr 3a 13 Co 9b 2.70 .
2 Zr 3a 14 Co 9b 5.25 .
2 Zr 3a 15 Co 9b 2.70 .
2 Zr 3a 16 Co 9b 5.25 .
2 Zr 3a 17 Co 9b 4.19 .
2 Zr 3a 18 Co 9b 7.06 .
2 Zr 3a 19 Co 9b 2.70 .
2 Zr 3a 20 Co 9b 5.25 .
2 Zr 3a 21 Co 9b 6.75 .
2 Zr 3a 22 Co 9b 3.10 .
2 Zr 3a 23 Co 9b 6.75 .
2 Zr 3a 24 Co 9b 3.10 .
2 Zr 3a 25 Co 9b 4.70 .
2 Zr 3a 26 Co 9b 2.88 .
2 Zr 3a 27 Co 9b 6.75 .
2 Zr 3a 28 Co 9b 3.10 .
2 Zr 3a 29 Co 9b 9.16 .
2 Zr 3a 30 Co 9b 10.87 .
2 Zr 3a 31 Co 3a 9.16 .
2 Zr 3a 32 Co 3a 10.87 .
2 Zr 3a 33 Co 3a 11.31 .
2 Zr 3a 34 Co 3a 9.04 .
2 Zr 3a 35 Co 3a 9.16 .
2 Zr 3a 36 Co 3a 10.87 .
3 Zr 3a 4 Zr 3a 5.53 .
3 Zr 3a 5 Zr 3a 11.34 .
3 Zr 3a 6 Zr 3a 8.31 .
3 Zr 3a 7 Zr 3a 11.23 .
3 Zr 3a 8 Zr 3a 5.14 .
3 Zr 3a 9 Zr 3a 8.31 .
3 Zr 3a 10 Mn 3a 2.83 .
3 Zr 3a 11 Mn 3a 8.38 .
3 Zr 3a 12 Mn 3a 7.80 .
3 Zr 3a 13 Co 9b 2.68 .
3 Zr 3a 14 Co 9b 2.86 .
3 Zr 3a 15 Co 9b 2.68 .
3 Zr 3a 16 Co 9b 2.86 .
3 Zr 3a 17 Co 9b 2.80 .
3 Zr 3a 18 Co 9b 4.51 .
3 Zr 3a 19 Co 9b 2.68 .
3 Zr 3a 20 Co 9b 2.86 .
3 Zr 3a 21 Co 9b 10.40 .
3 Zr 3a 22 Co 9b 6.43 .
3 Zr 3a 23 Co 9b 10.40 .
3 Zr 3a 24 Co 9b 6.43 .
3 Zr 3a 25 Co 9b 8.66 .
3 Zr 3a 26 Co 9b 4.28 .
3 Zr 3a 27 Co 9b 10.40 .
3 Zr 3a 28 Co 9b 6.43 .
3 Zr 3a 29 Co 9b 5.72 .
3 Zr 3a 30 Co 9b 9.49 .
3 Zr 3a 31 Co 3a 5.72 .
3 Zr 3a 32 Co 3a 9.49 .
3 Zr 3a 33 Co 3a 7.46 .
3 Zr 3a 34 Co 3a 11.72 .
3 Zr 3a 35 Co 3a 5.72 .
3 Zr 3a 36 Co 3a 9.49 .
4 Zr 3a 5 Zr 3a 7.12 .
4 Zr 3a 6 Zr 3a 3.05 .
4 Zr 3a 7 Zr 3a 8.31 .
4 Zr 3a 8 Zr 3a 9.11 .
4 Zr 3a 9 Zr 3a 11.23 .
4 Zr 3a 10 Mn 3a 5.06 .
4 Zr 3a 11 Mn 3a 4.54 .
4 Zr 3a 12 Mn 3a 11.43 .
4 Zr 3a 13 Co 9b 2.85 .
4 Zr 3a 14 Co 9b 6.49 .
4 Zr 3a 15 Co 9b 2.85 .
4 Zr 3a 16 Co 9b 6.49 .
4 Zr 3a 17 Co 9b 4.41 .
4 Zr 3a 18 Co 9b 8.79 .
4 Zr 3a 19 Co 9b 2.85 .
4 Zr 3a 20 Co 9b 6.49 .
4 Zr 3a 21 Co 9b 5.51 .
4 Zr 3a 22 Co 9b 2.83 .
4 Zr 3a 23 Co 9b 5.51 .
4 Zr 3a 24 Co 9b 2.83 .
4 Zr 3a 25 Co 9b 4.41 .
4 Zr 3a 26 Co 9b 2.82 .
4 Zr 3a 27 Co 9b 5.51 .
4 Zr 3a 28 Co 9b 2.83 .
4 Zr 3a 29 Co 9b 10.60 .
4 Zr 3a 30 Co 9b 9.42 .
4 Zr 3a 31 Co 3a 10.60 .
4 Zr 3a 32 Co 3a 9.42 .
4 Zr 3a 33 Co 3a 11.59 .
4 Zr 3a 34 Co 3a 7.32 .
4 Zr 3a 35 Co 3a 10.60 .
4 Zr 3a 36 Co 3a 9.42 .
5 Zr 3a 6 Zr 3a 4.47 .
5 Zr 3a 7 Zr 3a 3.05 .
5 Zr 3a 8 Zr 3a 8.31 .
5 Zr 3a 9 Zr 3a 5.14 .
5 Zr 3a 10 Mn 3a 11.14 .
5 Zr 3a 11 Mn 3a 2.96 .
5 Zr 3a 12 Mn 3a 5.61 .
5 Zr 3a 13 Co 9b 9.16 .
5 Zr 3a 14 Co 9b 10.87 .
5 Zr 3a 15 Co 9b 9.16 .
5 Zr 3a 16 Co 9b 10.87 .
5 Zr 3a 17 Co 9b 11.31 .
5 Zr 3a 18 Co 9b 9.04 .
5 Zr 3a 19 Co 9b 9.16 .
5 Zr 3a 20 Co 9b 10.87 .
5 Zr 3a 21 Co 9b 2.70 .
5 Zr 3a 22 Co 9b 5.25 .
5 Zr 3a 23 Co 9b 2.70 .
5 Zr 3a 24 Co 9b 5.25 .
5 Zr 3a 25 Co 9b 4.19 .
5 Zr 3a 26 Co 9b 7.06 .
5 Zr 3a 27 Co 9b 2.70 .
5 Zr 3a 28 Co 9b 5.25 .
5 Zr 3a 29 Co 9b 6.75 .
5 Zr 3a 30 Co 9b 3.10 .
5 Zr 3a 31 Co 3a 6.75 .
5 Zr 3a 32 Co 3a 3.10 .
5 Zr 3a 33 Co 3a 4.70 .
5 Zr 3a 34 Co 3a 2.88 .
5 Zr 3a 35 Co 3a 6.75 .
5 Zr 3a 36 Co 3a 3.10 .
6 Zr 3a 7 Zr 3a 5.53 .
6 Zr 3a 8 Zr 3a 11.34 .
6 Zr 3a 9 Zr 3a 8.31 .
6 Zr 3a 10 Mn 3a 7.80 .
6 Zr 3a 11 Mn 3a 2.83 .
6 Zr 3a 12 Mn 3a 8.38 .
6 Zr 3a 13 Co 9b 5.72 .
6 Zr 3a 14 Co 9b 9.49 .
6 Zr 3a 15 Co 9b 5.72 .
6 Zr 3a 16 Co 9b 9.49 .
6 Zr 3a 17 Co 9b 7.46 .
6 Zr 3a 18 Co 9b 11.72 .
6 Zr 3a 19 Co 9b 5.72 .
6 Zr 3a 20 Co 9b 9.49 .
6 Zr 3a 21 Co 9b 2.68 .
6 Zr 3a 22 Co 9b 2.86 .
6 Zr 3a 23 Co 9b 2.68 .
6 Zr 3a 24 Co 9b 2.86 .
6 Zr 3a 25 Co 9b 2.80 .
6 Zr 3a 26 Co 9b 4.51 .
6 Zr 3a 27 Co 9b 2.68 .
6 Zr 3a 28 Co 9b 2.86 .
6 Zr 3a 29 Co 9b 10.40 .
6 Zr 3a 30 Co 9b 6.43 .
6 Zr 3a 31 Co 3a 10.40 .
6 Zr 3a 32 Co 3a 6.43 .
6 Zr 3a 33 Co 3a 8.66 .
6 Zr 3a 34 Co 3a 4.28 .
6 Zr 3a 35 Co 3a 10.40 .
6 Zr 3a 36 Co 3a 6.43 .
7 Zr 3a 8 Zr 3a 7.12 .
7 Zr 3a 9 Zr 3a 3.05 .
7 Zr 3a 10 Mn 3a 11.43 .
7 Zr 3a 11 Mn 3a 5.06 .
7 Zr 3a 12 Mn 3a 4.54 .
7 Zr 3a 13 Co 9b 10.60 .
7 Zr 3a 14 Co 9b 9.42 .
7 Zr 3a 15 Co 9b 10.60 .
7 Zr 3a 16 Co 9b 9.42 .
7 Zr 3a 17 Co 9b 11.59 .
7 Zr 3a 18 Co 9b 7.32 .
7 Zr 3a 19 Co 9b 10.60 .
7 Zr 3a 20 Co 9b 9.42 .
7 Zr 3a 21 Co 9b 2.85 .
7 Zr 3a 22 Co 9b 6.49 .
7 Zr 3a 23 Co 9b 2.85 .
7 Zr 3a 24 Co 9b 6.49 .
7 Zr 3a 25 Co 9b 4.41 .
7 Zr 3a 26 Co 9b 8.79 .
7 Zr 3a 27 Co 9b 2.85 .
7 Zr 3a 28 Co 9b 6.49 .
7 Zr 3a 29 Co 9b 5.51 .
7 Zr 3a 30 Co 9b 2.83 .
7 Zr 3a 31 Co 3a 5.51 .
7 Zr 3a 32 Co 3a 2.83 .
7 Zr 3a 33 Co 3a 4.41 .
7 Zr 3a 34 Co 3a 2.82 .
7 Zr 3a 35 Co 3a 5.51 .
7 Zr 3a 36 Co 3a 2.83 .
8 Zr 3a 9 Zr 3a 4.47 .
8 Zr 3a 10 Mn 3a 5.61 .
8 Zr 3a 11 Mn 3a 11.14 .
8 Zr 3a 12 Mn 3a 2.96 .
8 Zr 3a 13 Co 9b 6.75 .
8 Zr 3a 14 Co 9b 3.10 .
8 Zr 3a 15 Co 9b 6.75 .
8 Zr 3a 16 Co 9b 3.10 .
8 Zr 3a 17 Co 9b 4.70 .
8 Zr 3a 18 Co 9b 2.88 .
8 Zr 3a 19 Co 9b 6.75 .
8 Zr 3a 20 Co 9b 3.10 .
8 Zr 3a 21 Co 9b 9.16 .
8 Zr 3a 22 Co 9b 10.87 .
8 Zr 3a 23 Co 9b 9.16 .
8 Zr 3a 24 Co 9b 10.87 .
8 Zr 3a 25 Co 9b 11.31 .
8 Zr 3a 26 Co 9b 9.04 .
8 Zr 3a 27 Co 9b 9.16 .
8 Zr 3a 28 Co 9b 10.87 .
8 Zr 3a 29 Co 9b 2.70 .
8 Zr 3a 30 Co 9b 5.25 .
8 Zr 3a 31 Co 3a 2.70 .
8 Zr 3a 32 Co 3a 5.25 .
8 Zr 3a 33 Co 3a 4.19 .
8 Zr 3a 34 Co 3a 7.06 .
8 Zr 3a 35 Co 3a 2.70 .
8 Zr 3a 36 Co 3a 5.25 .
9 Zr 3a 10 Mn 3a 8.38 .
9 Zr 3a 11 Mn 3a 7.80 .
9 Zr 3a 12 Mn 3a 2.83 .
9 Zr 3a 13 Co 9b 10.40 .
9 Zr 3a 14 Co 9b 6.43 .
9 Zr 3a 15 Co 9b 10.40 .
9 Zr 3a 16 Co 9b 6.43 .
9 Zr 3a 17 Co 9b 8.66 .
9 Zr 3a 18 Co 9b 4.28 .
9 Zr 3a 19 Co 9b 10.40 .
9 Zr 3a 20 Co 9b 6.43 .
9 Zr 3a 21 Co 9b 5.72 .
9 Zr 3a 22 Co 9b 9.49 .
9 Zr 3a 23 Co 9b 5.72 .
9 Zr 3a 24 Co 9b 9.49 .
9 Zr 3a 25 Co 9b 7.46 .
9 Zr 3a 26 Co 9b 11.72 .
9 Zr 3a 27 Co 9b 5.72 .
9 Zr 3a 28 Co 9b 9.49 .
9 Zr 3a 29 Co 9b 2.68 .
9 Zr 3a 30 Co 9b 2.86 .
9 Zr 3a 31 Co 3a 2.68 .
9 Zr 3a 32 Co 3a 2.86 .
9 Zr 3a 33 Co 3a 2.80 .
9 Zr 3a 34 Co 3a 4.51 .
9 Zr 3a 35 Co 3a 2.68 .
9 Zr 3a 36 Co 3a 2.86 .
10 Mn 3a 11 Mn 3a 8.31 .
10 Mn 3a 12 Mn 3a 8.31 .
10 Mn 3a 13 Co 9b 2.97 .
10 Mn 3a 14 Co 9b 2.52 .
10 Mn 3a 15 Co 9b 2.97 .
10 Mn 3a 16 Co 9b 2.52 .
10 Mn 3a 17 Co 9b 2.78 .
10 Mn 3a 18 Co 9b 4.10 .
10 Mn 3a 19 Co 9b 2.97 .
10 Mn 3a 20 Co 9b 2.52 .
10 Mn 3a 21 Co 9b 9.67 .
10 Mn 3a 22 Co 9b 5.89 .
10 Mn 3a 23 Co 9b 9.67 .
10 Mn 3a 24 Co 9b 5.89 .
10 Mn 3a 25 Co 9b 7.66 .
10 Mn 3a 26 Co 9b 4.65 .
10 Mn 3a 27 Co 9b 9.67 .
10 Mn 3a 28 Co 9b 5.89 .
10 Mn 3a 29 Co 9b 6.25 .
10 Mn 3a 30 Co 9b 10.22 .
10 Mn 3a 31 Co 3a 6.25 .
10 Mn 3a 32 Co 3a 10.22 .
10 Mn 3a 33 Co 3a 8.47 .
10 Mn 3a 34 Co 3a 11.89 .
10 Mn 3a 35 Co 3a 6.25 .
10 Mn 3a 36 Co 3a 10.22 .
11 Mn 3a 12 Mn 3a 8.31 .
11 Mn 3a 13 Co 9b 6.25 .
11 Mn 3a 14 Co 9b 10.22 .
11 Mn 3a 15 Co 9b 6.25 .
11 Mn 3a 16 Co 9b 10.22 .
11 Mn 3a 17 Co 9b 8.47 .
11 Mn 3a 18 Co 9b 11.89 .
11 Mn 3a 19 Co 9b 6.25 .
11 Mn 3a 20 Co 9b 10.22 .
11 Mn 3a 21 Co 9b 2.97 .
11 Mn 3a 22 Co 9b 2.52 .
11 Mn 3a 23 Co 9b 2.97 .
11 Mn 3a 24 Co 9b 2.52 .
11 Mn 3a 25 Co 9b 2.78 .
11 Mn 3a 26 Co 9b 4.10 .
11 Mn 3a 27 Co 9b 2.97 .
11 Mn 3a 28 Co 9b 2.52 .
11 Mn 3a 29 Co 9b 9.67 .
11 Mn 3a 30 Co 9b 5.89 .
11 Mn 3a 31 Co 3a 9.67 .
11 Mn 3a 32 Co 3a 5.89 .
11 Mn 3a 33 Co 3a 7.66 .
11 Mn 3a 34 Co 3a 4.65 .
11 Mn 3a 35 Co 3a 9.67 .
11 Mn 3a 36 Co 3a 5.89 .
12 Mn 3a 13 Co 9b 9.67 .
12 Mn 3a 14 Co 9b 5.89 .
12 Mn 3a 15 Co 9b 9.67 .
12 Mn 3a 16 Co 9b 5.89 .
12 Mn 3a 17 Co 9b 7.66 .
12 Mn 3a 18 Co 9b 4.65 .
12 Mn 3a 19 Co 9b 9.67 .
12 Mn 3a 20 Co 9b 5.89 .
12 Mn 3a 21 Co 9b 6.25 .
12 Mn 3a 22 Co 9b 10.22 .
12 Mn 3a 23 Co 9b 6.25 .
12 Mn 3a 24 Co 9b 10.22 .
12 Mn 3a 25 Co 9b 8.47 .
12 Mn 3a 26 Co 9b 11.89 .
12 Mn 3a 27 Co 9b 6.25 .
12 Mn 3a 28 Co 9b 10.22 .
12 Mn 3a 29 Co 9b 2.97 .
12 Mn 3a 30 Co 9b 2.52 .
12 Mn 3a 31 Co 3a 2.97 .
12 Mn 3a 32 Co 3a 2.52 .
12 Mn 3a 33 Co 3a 2.78 .
12 Mn 3a 34 Co 3a 4.10 .
12 Mn 3a 35 Co 3a 2.97 .
12 Mn 3a 36 Co 3a 2.52 .
13 Co 9b 14 Co 9b 4.74 .
13 Co 9b 15 Co 9b 2.40 .
13 Co 9b 16 Co 9b 4.09 .
13 Co 9b 17 Co 9b 2.36 .
13 Co 9b 18 Co 9b 6.32 .
13 Co 9b 19 Co 9b 2.40 .
13 Co 9b 20 Co 9b 4.09 .
13 Co 9b 21 Co 9b 8.31 .
13 Co 9b 22 Co 9b 4.86 .
13 Co 9b 23 Co 9b 7.95 .
13 Co 9b 24 Co 9b 4.22 .
13 Co 9b 25 Co 9b 6.39 .
13 Co 9b 26 Co 9b 2.43 .
13 Co 9b 27 Co 9b 7.95 .
13 Co 9b 28 Co 9b 4.22 .
13 Co 9b 29 Co 9b 8.31 .
13 Co 9b 30 Co 9b 11.68 .
13 Co 9b 31 Co 3a 7.95 .
13 Co 9b 32 Co 3a 11.92 .
13 Co 9b 33 Co 3a 9.84 .
13 Co 9b 34 Co 3a 9.92 .
13 Co 9b 35 Co 3a 7.95 .
13 Co 9b 36 Co 3a 11.92 .
14 Co 9b 15 Co 9b 4.09 .
14 Co 9b 16 Co 9b 2.40 .
14 Co 9b 17 Co 9b 2.38 .
14 Co 9b 18 Co 9b 2.43 .
14 Co 9b 19 Co 9b 4.09 .
14 Co 9b 20 Co 9b 2.40 .
14 Co 9b 21 Co 9b 11.68 .
14 Co 9b 22 Co 9b 8.31 .
14 Co 9b 23 Co 9b 11.92 .
14 Co 9b 24 Co 9b 7.95 .
14 Co 9b 25 Co 9b 9.86 .
14 Co 9b 26 Co 9b 6.31 .
14 Co 9b 27 Co 9b 11.92 .
14 Co 9b 28 Co 9b 7.95 .
14 Co 9b 29 Co 9b 4.86 .
14 Co 9b 30 Co 9b 8.31 .
14 Co 9b 31 Co 3a 4.22 .
14 Co 9b 32 Co 3a 7.95 .
14 Co 9b 33 Co 3a 6.37 .
14 Co 9b 34 Co 3a 9.93 .
14 Co 9b 35 Co 3a 4.22 .
14 Co 9b 36 Co 3a 7.95 .
15 Co 9b 16 Co 9b 4.74 .
15 Co 9b 17 Co 9b 2.36 .
15 Co 9b 18 Co 9b 6.32 .
15 Co 9b 19 Co 9b 2.40 .
15 Co 9b 20 Co 9b 4.09 .
15 Co 9b 21 Co 9b 7.95 .
15 Co 9b 22 Co 9b 4.22 .
15 Co 9b 23 Co 9b 8.31 .
15 Co 9b 24 Co 9b 4.86 .
15 Co 9b 25 Co 9b 6.39 .
15 Co 9b 26 Co 9b 2.43 .
15 Co 9b 27 Co 9b 7.95 .
15 Co 9b 28 Co 9b 4.22 .
15 Co 9b 29 Co 9b 7.95 .
15 Co 9b 30 Co 9b 11.92 .
15 Co 9b 31 Co 3a 8.31 .
15 Co 9b 32 Co 3a 11.68 .
15 Co 9b 33 Co 3a 9.84 .
15 Co 9b 34 Co 3a 9.92 .
15 Co 9b 35 Co 3a 7.95 .
15 Co 9b 36 Co 3a 11.92 .
16 Co 9b 17 Co 9b 2.38 .
16 Co 9b 18 Co 9b 2.43 .
16 Co 9b 19 Co 9b 4.09 .
16 Co 9b 20 Co 9b 2.40 .
16 Co 9b 21 Co 9b 11.92 .
16 Co 9b 22 Co 9b 7.95 .
16 Co 9b 23 Co 9b 11.68 .
16 Co 9b 24 Co 9b 8.31 .
16 Co 9b 25 Co 9b 9.86 .
16 Co 9b 26 Co 9b 6.31 .
16 Co 9b 27 Co 9b 11.92 .
16 Co 9b 28 Co 9b 7.95 .
16 Co 9b 29 Co 9b 4.22 .
16 Co 9b 30 Co 9b 7.95 .
16 Co 9b 31 Co 3a 4.86 .
16 Co 9b 32 Co 3a 8.31 .
16 Co 9b 33 Co 3a 6.37 .
16 Co 9b 34 Co 3a 9.93 .
16 Co 9b 35 Co 3a 4.22 .
16 Co 9b 36 Co 3a 7.95 .
17 Co 9b 18 Co 9b 4.81 .
17 Co 9b 19 Co 9b 2.36 .
17 Co 9b 20 Co 9b 2.38 .
17 Co 9b 21 Co 9b 9.84 .
17 Co 9b 22 Co 9b 6.37 .
17 Co 9b 23 Co 9b 9.84 .
17 Co 9b 24 Co 9b 6.37 .
17 Co 9b 25 Co 9b 8.31 .
17 Co 9b 26 Co 9b 4.79 .
17 Co 9b 27 Co 9b 9.84 .
17 Co 9b 28 Co 9b 6.37 .
17 Co 9b 29 Co 9b 6.39 .
17 Co 9b 30 Co 9b 9.86 .
17 Co 9b 31 Co 3a 6.39 .
17 Co 9b 32 Co 3a 9.86 .
17 Co 9b 33 Co 3a 8.31 .
17 Co 9b 34 Co 3a 11.73 .
17 Co 9b 35 Co 3a 6.39 .
17 Co 9b 36 Co 3a 9.86 .
18 Co 9b 19 Co 9b 6.32 .
18 Co 9b 20 Co 9b 2.43 .
18 Co 9b 21 Co 9b 9.92 .
18 Co 9b 22 Co 9b 9.93 .
18 Co 9b 23 Co 9b 9.92 .
18 Co 9b 24 Co 9b 9.93 .
18 Co 9b 25 Co 9b 11.73 .
18 Co 9b 26 Co 9b 8.31 .
18 Co 9b 27 Co 9b 9.92 .
18 Co 9b 28 Co 9b 9.93 .
18 Co 9b 29 Co 9b 2.43 .
18 Co 9b 30 Co 9b 6.31 .
18 Co 9b 31 Co 3a 2.43 .
18 Co 9b 32 Co 3a 6.31 .
18 Co 9b 33 Co 3a 4.79 .
18 Co 9b 34 Co 3a 8.31 .
18 Co 9b 35 Co 3a 2.43 .
18 Co 9b 36 Co 3a 6.31 .
19 Co 9b 20 Co 9b 4.74 .
19 Co 9b 21 Co 9b 7.95 .
19 Co 9b 22 Co 9b 4.22 .
19 Co 9b 23 Co 9b 7.95 .
19 Co 9b 24 Co 9b 4.22 .
19 Co 9b 25 Co 9b 6.39 .
19 Co 9b 26 Co 9b 2.43 .
19 Co 9b 27 Co 9b 8.31 .
19 Co 9b 28 Co 9b 4.86 .
19 Co 9b 29 Co 9b 7.95 .
19 Co 9b 30 Co 9b 11.92 .
19 Co 9b 31 Co 3a 7.95 .
19 Co 9b 32 Co 3a 11.92 .
19 Co 9b 33 Co 3a 9.84 .
19 Co 9b 34 Co 3a 9.92 .
19 Co 9b 35 Co 3a 8.31 .
19 Co 9b 36 Co 3a 11.68 .
20 Co 9b 21 Co 9b 11.92 .
20 Co 9b 22 Co 9b 7.95 .
20 Co 9b 23 Co 9b 11.92 .
20 Co 9b 24 Co 9b 7.95 .
20 Co 9b 25 Co 9b 9.86 .
20 Co 9b 26 Co 9b 6.31 .
20 Co 9b 27 Co 9b 11.68 .
20 Co 9b 28 Co 9b 8.31 .
20 Co 9b 29 Co 9b 4.22 .
20 Co 9b 30 Co 9b 7.95 .
20 Co 9b 31 Co 3a 4.22 .
20 Co 9b 32 Co 3a 7.95 .
20 Co 9b 33 Co 3a 6.37 .
20 Co 9b 34 Co 3a 9.93 .
20 Co 9b 35 Co 3a 4.86 .
20 Co 9b 36 Co 3a 8.31 .
21 Co 9b 22 Co 9b 4.74 .
21 Co 9b 23 Co 9b 2.40 .
21 Co 9b 24 Co 9b 4.09 .
21 Co 9b 25 Co 9b 2.36 .
21 Co 9b 26 Co 9b 6.32 .
21 Co 9b 27 Co 9b 2.40 .
21 Co 9b 28 Co 9b 4.09 .
21 Co 9b 29 Co 9b 8.31 .
21 Co 9b 30 Co 9b 4.86 .
21 Co 9b 31 Co 3a 7.95 .
21 Co 9b 32 Co 3a 4.22 .
21 Co 9b 33 Co 3a 6.39 .
21 Co 9b 34 Co 3a 2.43 .
21 Co 9b 35 Co 3a 7.95 .
21 Co 9b 36 Co 3a 4.22 .
22 Co 9b 23 Co 9b 4.09 .
22 Co 9b 24 Co 9b 2.40 .
22 Co 9b 25 Co 9b 2.38 .
22 Co 9b 26 Co 9b 2.43 .
22 Co 9b 27 Co 9b 4.09 .
22 Co 9b 28 Co 9b 2.40 .
22 Co 9b 29 Co 9b 11.68 .
22 Co 9b 30 Co 9b 8.31 .
22 Co 9b 31 Co 3a 11.92 .
22 Co 9b 32 Co 3a 7.95 .
22 Co 9b 33 Co 3a 9.86 .
22 Co 9b 34 Co 3a 6.31 .
22 Co 9b 35 Co 3a 11.92 .
22 Co 9b 36 Co 3a 7.95 .
23 Co 9b 24 Co 9b 4.74 .
23 Co 9b 25 Co 9b 2.36 .
23 Co 9b 26 Co 9b 6.32 .
23 Co 9b 27 Co 9b 2.40 .
23 Co 9b 28 Co 9b 4.09 .
23 Co 9b 29 Co 9b 7.95 .
23 Co 9b 30 Co 9b 4.22 .
23 Co 9b 31 Co 3a 8.31 .
23 Co 9b 32 Co 3a 4.86 .
23 Co 9b 33 Co 3a 6.39 .
23 Co 9b 34 Co 3a 2.43 .
23 Co 9b 35 Co 3a 7.95 .
23 Co 9b 36 Co 3a 4.22 .
24 Co 9b 25 Co 9b 2.38 .
24 Co 9b 26 Co 9b 2.43 .
24 Co 9b 27 Co 9b 4.09 .
24 Co 9b 28 Co 9b 2.40 .
24 Co 9b 29 Co 9b 11.92 .
24 Co 9b 30 Co 9b 7.95 .
24 Co 9b 31 Co 3a 11.68 .
24 Co 9b 32 Co 3a 8.31 .
24 Co 9b 33 Co 3a 9.86 .
24 Co 9b 34 Co 3a 6.31 .
24 Co 9b 35 Co 3a 11.92 .
24 Co 9b 36 Co 3a 7.95 .
25 Co 9b 26 Co 9b 4.81 .
25 Co 9b 27 Co 9b 2.36 .
25 Co 9b 28 Co 9b 2.38 .
25 Co 9b 29 Co 9b 9.84 .
25 Co 9b 30 Co 9b 6.37 .
25 Co 9b 31 Co 3a 9.84 .
25 Co 9b 32 Co 3a 6.37 .
25 Co 9b 33 Co 3a 8.31 .
25 Co 9b 34 Co 3a 4.79 .
25 Co 9b 35 Co 3a 9.84 .
25 Co 9b 36 Co 3a 6.37 .
26 Co 9b 27 Co 9b 6.32 .
26 Co 9b 28 Co 9b 2.43 .
26 Co 9b 29 Co 9b 9.92 .
26 Co 9b 30 Co 9b 9.93 .
26 Co 9b 31 Co 3a 9.92 .
26 Co 9b 32 Co 3a 9.93 .
26 Co 9b 33 Co 3a 11.73 .
26 Co 9b 34 Co 3a 8.31 .
26 Co 9b 35 Co 3a 9.92 .
26 Co 9b 36 Co 3a 9.93 .
27 Co 9b 28 Co 9b 4.74 .
27 Co 9b 29 Co 9b 7.95 .
27 Co 9b 30 Co 9b 4.22 .
27 Co 9b 31 Co 3a 7.95 .
27 Co 9b 32 Co 3a 4.22 .
27 Co 9b 33 Co 3a 6.39 .
27 Co 9b 34 Co 3a 2.43 .
27 Co 9b 35 Co 3a 8.31 .
27 Co 9b 36 Co 3a 4.86 .
28 Co 9b 29 Co 9b 11.92 .
28 Co 9b 30 Co 9b 7.95 .
28 Co 9b 31 Co 3a 11.92 .
28 Co 9b 32 Co 3a 7.95 .
28 Co 9b 33 Co 3a 9.86 .
28 Co 9b 34 Co 3a 6.31 .
28 Co 9b 35 Co 3a 11.68 .
28 Co 9b 36 Co 3a 8.31 .
29 Co 9b 30 Co 9b 4.74 .
29 Co 9b 31 Co 3a 2.40 .
29 Co 9b 32 Co 3a 4.09 .
29 Co 9b 33 Co 3a 2.36 .
29 Co 9b 34 Co 3a 6.32 .
29 Co 9b 35 Co 3a 2.40 .
29 Co 9b 36 Co 3a 4.09 .
30 Co 9b 31 Co 3a 4.09 .
30 Co 9b 32 Co 3a 2.40 .
30 Co 9b 33 Co 3a 2.38 .
30 Co 9b 34 Co 3a 2.43 .
30 Co 9b 35 Co 3a 4.09 .
30 Co 9b 36 Co 3a 2.40 .
31 Co 3a 32 Co 3a 4.74 .
31 Co 3a 33 Co 3a 2.36 .
31 Co 3a 34 Co 3a 6.32 .
31 Co 3a 35 Co 3a 2.40 .
31 Co 3a 36 Co 3a 4.09 .
32 Co 3a 33 Co 3a 2.38 .
32 Co 3a 34 Co 3a 2.43 .
32 Co 3a 35 Co 3a 4.09 .
32 Co 3a 36 Co 3a 2.40 .
33 Co 3a 34 Co 3a 4.81 .
33 Co 3a 35 Co 3a 2.36 .
33 Co 3a 36 Co 3a 2.38 .
34 Co 3a 35 Co 3a 6.32 .
34 Co 3a 36 Co 3a 2.43 .
35 Co 3a 36 Co 3a 4.74 .
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-1215872
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