Material:

Zr3Co2Si3

ID:

MMD-1761

Explore database:

Compounds with the same formula: Zr3Co2Si3 (1 entry found)
Compounds with the same elements: Zr-Co-Si (9 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

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

Zr3Co2Si3

The number of formula units per unit cell

4

The total number of atoms per unit cell

32

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

3.8656

b (Å)

10.0758

c (Å)

12.9617

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

504.846

Density (g/cm3)

6.260

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-883.8 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: Zr3Co2Si3

1 entry found

Compounds with the same elements: Zr-Co-Si

9 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-Si system

No entries found

Binary compounds in Co-Si system

17 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.09 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 8f 0.000000 0.075360 0.383592 0.00 . .
2 Zr 8f 0.500000 0.424640 0.616408 0.00 . .
3 Zr 8f 0.000000 0.075360 0.116408 0.00 . .
4 Zr 8f 0.500000 0.424640 0.883592 0.00 . .
5 Zr 8f 0.000000 0.364091 0.250000 0.00 . .
6 Zr 8f 0.500000 0.135909 0.750000 0.00 . .
7 Zr 8f 0.500000 0.575360 0.383592 0.00 . .
8 Zr 8f 0.000000 0.924640 0.616408 0.00 . .
9 Zr 4c 0.500000 0.575360 0.116408 0.00 . .
10 Zr 4c 0.000000 0.924640 0.883592 0.00 . .
11 Zr 4c 0.500000 0.864091 0.250000 0.00 . .
12 Zr 4c 0.000000 0.635909 0.750000 0.00 . .
13 Co 8f 0.000000 0.219689 0.919714 0.01 . .
14 Co 8f 0.500000 0.280311 0.080286 0.01 . .
15 Co 8f 0.000000 0.219689 0.580286 0.01 . .
16 Co 8f 0.500000 0.280311 0.419714 0.01 . .
17 Co 8f 0.500000 0.719689 0.919714 0.01 . .
18 Co 8f 0.000000 0.780311 0.080286 0.01 . .
19 Co 8f 0.500000 0.719689 0.580286 0.01 . .
20 Co 8f 0.000000 0.780311 0.419714 0.01 . .
21 Si 8f 0.000000 0.388852 0.458165 0.00 . .
22 Si 8f 0.500000 0.111148 0.541835 0.00 . .
23 Si 8f 0.000000 0.388852 0.041835 0.00 . .
24 Si 8f 0.500000 0.111148 0.958165 0.00 . .
25 Si 8f 0.500000 0.165877 0.250000 -0.00 . .
26 Si 8f 0.000000 0.334123 0.750000 -0.00 . .
27 Si 8f 0.500000 0.888852 0.458165 0.00 . .
28 Si 8f 0.000000 0.611148 0.541835 0.00 . .
29 Si 4c 0.500000 0.888852 0.041835 0.00 . .
30 Si 4c 0.000000 0.611148 0.958165 0.00 . .
31 Si 4c 0.000000 0.665877 0.250000 -0.00 . .
32 Si 4c 0.500000 0.834123 0.750000 -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 8f 2 Zr 8f 5.02 .
1 Zr 8f 3 Zr 8f 3.46 .
1 Zr 8f 4 Zr 8f 7.62 .
1 Zr 8f 5 Zr 8f 3.39 .
1 Zr 8f 6 Zr 8f 5.16 .
1 Zr 8f 7 Zr 8f 5.40 .
1 Zr 8f 8 Zr 8f 3.38 .
1 Zr 8f 9 Zr 4c 6.41 .
1 Zr 8f 10 Zr 4c 6.66 .
1 Zr 8f 11 Zr 4c 3.36 .
1 Zr 8f 12 Zr 4c 6.49 .
1 Zr 8f 13 Co 8f 6.19 .
1 Zr 8f 14 Co 8f 4.84 .
1 Zr 8f 15 Co 8f 2.94 .
1 Zr 8f 16 Co 8f 2.87 .
1 Zr 8f 17 Co 8f 7.26 .
1 Zr 8f 18 Co 8f 4.93 .
1 Zr 8f 19 Co 8f 4.80 .
1 Zr 8f 20 Co 8f 3.01 .
1 Zr 8f 21 Si 8f 3.30 .
1 Zr 8f 22 Si 8f 2.84 .
1 Zr 8f 23 Si 8f 5.44 .
1 Zr 8f 24 Si 8f 5.85 .
1 Zr 8f 25 Si 8f 2.75 .
1 Zr 8f 26 Si 8f 5.42 .
1 Zr 8f 27 Si 8f 2.86 .
1 Zr 8f 28 Si 8f 5.11 .
1 Zr 8f 29 Si 4c 5.19 .
1 Zr 8f 30 Si 4c 7.23 .
1 Zr 8f 31 Si 4c 4.47 .
1 Zr 8f 32 Si 4c 5.67 .
2 Zr 8f 3 Zr 8f 7.62 .
2 Zr 8f 4 Zr 8f 3.46 .
2 Zr 8f 5 Zr 8f 5.16 .
2 Zr 8f 6 Zr 8f 3.39 .
2 Zr 8f 7 Zr 8f 3.38 .
2 Zr 8f 8 Zr 8f 5.40 .
2 Zr 8f 9 Zr 4c 6.66 .
2 Zr 8f 10 Zr 4c 6.41 .
2 Zr 8f 11 Zr 4c 6.49 .
2 Zr 8f 12 Zr 4c 3.36 .
2 Zr 8f 13 Co 8f 4.84 .
2 Zr 8f 14 Co 8f 6.19 .
2 Zr 8f 15 Co 8f 2.87 .
2 Zr 8f 16 Co 8f 2.94 .
2 Zr 8f 17 Co 8f 4.93 .
2 Zr 8f 18 Co 8f 7.26 .
2 Zr 8f 19 Co 8f 3.01 .
2 Zr 8f 20 Co 8f 4.80 .
2 Zr 8f 21 Si 8f 2.84 .
2 Zr 8f 22 Si 8f 3.30 .
2 Zr 8f 23 Si 8f 5.85 .
2 Zr 8f 24 Si 8f 5.44 .
2 Zr 8f 25 Si 8f 5.42 .
2 Zr 8f 26 Si 8f 2.75 .
2 Zr 8f 27 Si 8f 5.11 .
2 Zr 8f 28 Si 8f 2.86 .
2 Zr 8f 29 Si 4c 7.23 .
2 Zr 8f 30 Si 4c 5.19 .
2 Zr 8f 31 Si 4c 5.67 .
2 Zr 8f 32 Si 4c 4.47 .
3 Zr 8f 4 Zr 8f 5.02 .
3 Zr 8f 5 Zr 8f 3.39 .
3 Zr 8f 6 Zr 8f 5.16 .
3 Zr 8f 7 Zr 8f 6.41 .
3 Zr 8f 8 Zr 8f 6.66 .
3 Zr 8f 9 Zr 4c 5.40 .
3 Zr 8f 10 Zr 4c 3.38 .
3 Zr 8f 11 Zr 4c 3.36 .
3 Zr 8f 12 Zr 4c 6.49 .
3 Zr 8f 13 Co 8f 2.94 .
3 Zr 8f 14 Co 8f 2.87 .
3 Zr 8f 15 Co 8f 6.19 .
3 Zr 8f 16 Co 8f 4.84 .
3 Zr 8f 17 Co 8f 4.80 .
3 Zr 8f 18 Co 8f 3.01 .
3 Zr 8f 19 Co 8f 7.26 .
3 Zr 8f 20 Co 8f 4.93 .
3 Zr 8f 21 Si 8f 5.44 .
3 Zr 8f 22 Si 8f 5.85 .
3 Zr 8f 23 Si 8f 3.30 .
3 Zr 8f 24 Si 8f 2.84 .
3 Zr 8f 25 Si 8f 2.75 .
3 Zr 8f 26 Si 8f 5.42 .
3 Zr 8f 27 Si 8f 5.19 .
3 Zr 8f 28 Si 8f 7.23 .
3 Zr 8f 29 Si 4c 2.86 .
3 Zr 8f 30 Si 4c 5.11 .
3 Zr 8f 31 Si 4c 4.47 .
3 Zr 8f 32 Si 4c 5.67 .
4 Zr 8f 5 Zr 8f 5.16 .
4 Zr 8f 6 Zr 8f 3.39 .
4 Zr 8f 7 Zr 8f 6.66 .
4 Zr 8f 8 Zr 8f 6.41 .
4 Zr 8f 9 Zr 4c 3.38 .
4 Zr 8f 10 Zr 4c 5.40 .
4 Zr 8f 11 Zr 4c 6.49 .
4 Zr 8f 12 Zr 4c 3.36 .
4 Zr 8f 13 Co 8f 2.87 .
4 Zr 8f 14 Co 8f 2.94 .
4 Zr 8f 15 Co 8f 4.84 .
4 Zr 8f 16 Co 8f 6.19 .
4 Zr 8f 17 Co 8f 3.01 .
4 Zr 8f 18 Co 8f 4.80 .
4 Zr 8f 19 Co 8f 4.93 .
4 Zr 8f 20 Co 8f 7.26 .
4 Zr 8f 21 Si 8f 5.85 .
4 Zr 8f 22 Si 8f 5.44 .
4 Zr 8f 23 Si 8f 2.84 .
4 Zr 8f 24 Si 8f 3.30 .
4 Zr 8f 25 Si 8f 5.42 .
4 Zr 8f 26 Si 8f 2.75 .
4 Zr 8f 27 Si 8f 7.23 .
4 Zr 8f 28 Si 8f 5.19 .
4 Zr 8f 29 Si 4c 5.11 .
4 Zr 8f 30 Si 4c 2.86 .
4 Zr 8f 31 Si 4c 5.67 .
4 Zr 8f 32 Si 4c 4.47 .
5 Zr 8f 6 Zr 8f 7.14 .
5 Zr 8f 7 Zr 8f 3.36 .
5 Zr 8f 8 Zr 8f 6.49 .
5 Zr 8f 9 Zr 4c 3.36 .
5 Zr 8f 10 Zr 4c 6.49 .
5 Zr 8f 11 Zr 4c 5.40 .
5 Zr 8f 12 Zr 4c 7.04 .
5 Zr 8f 13 Co 8f 4.52 .
5 Zr 8f 14 Co 8f 3.05 .
5 Zr 8f 15 Co 8f 4.52 .
5 Zr 8f 16 Co 8f 3.05 .
5 Zr 8f 17 Co 8f 5.91 .
5 Zr 8f 18 Co 8f 4.74 .
5 Zr 8f 19 Co 8f 5.91 .
5 Zr 8f 20 Co 8f 4.74 .
5 Zr 8f 21 Si 8f 2.71 .
5 Zr 8f 22 Si 8f 4.95 .
5 Zr 8f 23 Si 8f 2.71 .
5 Zr 8f 24 Si 8f 4.95 .
5 Zr 8f 25 Si 8f 2.78 .
5 Zr 8f 26 Si 8f 6.49 .
5 Zr 8f 27 Si 8f 5.83 .
5 Zr 8f 28 Si 8f 4.53 .
5 Zr 8f 29 Si 4c 5.83 .
5 Zr 8f 30 Si 4c 4.53 .
5 Zr 8f 31 Si 4c 3.04 .
5 Zr 8f 32 Si 4c 8.26 .
6 Zr 8f 7 Zr 8f 6.49 .
6 Zr 8f 8 Zr 8f 3.36 .
6 Zr 8f 9 Zr 4c 6.49 .
6 Zr 8f 10 Zr 4c 3.36 .
6 Zr 8f 11 Zr 4c 7.04 .
6 Zr 8f 12 Zr 4c 5.40 .
6 Zr 8f 13 Co 8f 3.05 .
6 Zr 8f 14 Co 8f 4.52 .
6 Zr 8f 15 Co 8f 3.05 .
6 Zr 8f 16 Co 8f 4.52 .
6 Zr 8f 17 Co 8f 4.74 .
6 Zr 8f 18 Co 8f 5.91 .
6 Zr 8f 19 Co 8f 4.74 .
6 Zr 8f 20 Co 8f 5.91 .
6 Zr 8f 21 Si 8f 4.95 .
6 Zr 8f 22 Si 8f 2.71 .
6 Zr 8f 23 Si 8f 4.95 .
6 Zr 8f 24 Si 8f 2.71 .
6 Zr 8f 25 Si 8f 6.49 .
6 Zr 8f 26 Si 8f 2.78 .
6 Zr 8f 27 Si 8f 4.53 .
6 Zr 8f 28 Si 8f 5.83 .
6 Zr 8f 29 Si 4c 4.53 .
6 Zr 8f 30 Si 4c 5.83 .
6 Zr 8f 31 Si 4c 8.26 .
6 Zr 8f 32 Si 4c 3.04 .
7 Zr 8f 8 Zr 8f 5.02 .
7 Zr 8f 9 Zr 4c 3.46 .
7 Zr 8f 10 Zr 4c 7.62 .
7 Zr 8f 11 Zr 4c 3.39 .
7 Zr 8f 12 Zr 4c 5.16 .
7 Zr 8f 13 Co 8f 7.26 .
7 Zr 8f 14 Co 8f 4.93 .
7 Zr 8f 15 Co 8f 4.80 .
7 Zr 8f 16 Co 8f 3.01 .
7 Zr 8f 17 Co 8f 6.19 .
7 Zr 8f 18 Co 8f 4.84 .
7 Zr 8f 19 Co 8f 2.94 .
7 Zr 8f 20 Co 8f 2.87 .
7 Zr 8f 21 Si 8f 2.86 .
7 Zr 8f 22 Si 8f 5.11 .
7 Zr 8f 23 Si 8f 5.19 .
7 Zr 8f 24 Si 8f 7.23 .
7 Zr 8f 25 Si 8f 4.47 .
7 Zr 8f 26 Si 8f 5.67 .
7 Zr 8f 27 Si 8f 3.30 .
7 Zr 8f 28 Si 8f 2.84 .
7 Zr 8f 29 Si 4c 5.44 .
7 Zr 8f 30 Si 4c 5.85 .
7 Zr 8f 31 Si 4c 2.75 .
7 Zr 8f 32 Si 4c 5.42 .
8 Zr 8f 9 Zr 4c 7.62 .
8 Zr 8f 10 Zr 4c 3.46 .
8 Zr 8f 11 Zr 4c 5.16 .
8 Zr 8f 12 Zr 4c 3.39 .
8 Zr 8f 13 Co 8f 4.93 .
8 Zr 8f 14 Co 8f 7.26 .
8 Zr 8f 15 Co 8f 3.01 .
8 Zr 8f 16 Co 8f 4.80 .
8 Zr 8f 17 Co 8f 4.84 .
8 Zr 8f 18 Co 8f 6.19 .
8 Zr 8f 19 Co 8f 2.87 .
8 Zr 8f 20 Co 8f 2.94 .
8 Zr 8f 21 Si 8f 5.11 .
8 Zr 8f 22 Si 8f 2.86 .
8 Zr 8f 23 Si 8f 7.23 .
8 Zr 8f 24 Si 8f 5.19 .
8 Zr 8f 25 Si 8f 5.67 .
8 Zr 8f 26 Si 8f 4.47 .
8 Zr 8f 27 Si 8f 2.84 .
8 Zr 8f 28 Si 8f 3.30 .
8 Zr 8f 29 Si 4c 5.85 .
8 Zr 8f 30 Si 4c 5.44 .
8 Zr 8f 31 Si 4c 5.42 .
8 Zr 8f 32 Si 4c 2.75 .
9 Zr 4c 10 Zr 4c 5.02 .
9 Zr 4c 11 Zr 4c 3.39 .
9 Zr 4c 12 Zr 4c 5.16 .
9 Zr 4c 13 Co 8f 4.80 .
9 Zr 4c 14 Co 8f 3.01 .
9 Zr 4c 15 Co 8f 7.26 .
9 Zr 4c 16 Co 8f 4.93 .
9 Zr 4c 17 Co 8f 2.94 .
9 Zr 4c 18 Co 8f 2.87 .
9 Zr 4c 19 Co 8f 6.19 .
9 Zr 4c 20 Co 8f 4.84 .
9 Zr 4c 21 Si 8f 5.19 .
9 Zr 4c 22 Si 8f 7.23 .
9 Zr 4c 23 Si 8f 2.86 .
9 Zr 4c 24 Si 8f 5.11 .
9 Zr 4c 25 Si 8f 4.47 .
9 Zr 4c 26 Si 8f 5.67 .
9 Zr 4c 27 Si 8f 5.44 .
9 Zr 4c 28 Si 8f 5.85 .
9 Zr 4c 29 Si 4c 3.30 .
9 Zr 4c 30 Si 4c 2.84 .
9 Zr 4c 31 Si 4c 2.75 .
9 Zr 4c 32 Si 4c 5.42 .
10 Zr 4c 11 Zr 4c 5.16 .
10 Zr 4c 12 Zr 4c 3.39 .
10 Zr 4c 13 Co 8f 3.01 .
10 Zr 4c 14 Co 8f 4.80 .
10 Zr 4c 15 Co 8f 4.93 .
10 Zr 4c 16 Co 8f 7.26 .
10 Zr 4c 17 Co 8f 2.87 .
10 Zr 4c 18 Co 8f 2.94 .
10 Zr 4c 19 Co 8f 4.84 .
10 Zr 4c 20 Co 8f 6.19 .
10 Zr 4c 21 Si 8f 7.23 .
10 Zr 4c 22 Si 8f 5.19 .
10 Zr 4c 23 Si 8f 5.11 .
10 Zr 4c 24 Si 8f 2.86 .
10 Zr 4c 25 Si 8f 5.67 .
10 Zr 4c 26 Si 8f 4.47 .
10 Zr 4c 27 Si 8f 5.85 .
10 Zr 4c 28 Si 8f 5.44 .
10 Zr 4c 29 Si 4c 2.84 .
10 Zr 4c 30 Si 4c 3.30 .
10 Zr 4c 31 Si 4c 5.42 .
10 Zr 4c 32 Si 4c 2.75 .
11 Zr 4c 12 Zr 4c 7.14 .
11 Zr 4c 13 Co 8f 5.91 .
11 Zr 4c 14 Co 8f 4.74 .
11 Zr 4c 15 Co 8f 5.91 .
11 Zr 4c 16 Co 8f 4.74 .
11 Zr 4c 17 Co 8f 4.52 .
11 Zr 4c 18 Co 8f 3.05 .
11 Zr 4c 19 Co 8f 4.52 .
11 Zr 4c 20 Co 8f 3.05 .
11 Zr 4c 21 Si 8f 5.83 .
11 Zr 4c 22 Si 8f 4.53 .
11 Zr 4c 23 Si 8f 5.83 .
11 Zr 4c 24 Si 8f 4.53 .
11 Zr 4c 25 Si 8f 3.04 .
11 Zr 4c 26 Si 8f 8.26 .
11 Zr 4c 27 Si 8f 2.71 .
11 Zr 4c 28 Si 8f 4.95 .
11 Zr 4c 29 Si 4c 2.71 .
11 Zr 4c 30 Si 4c 4.95 .
11 Zr 4c 31 Si 4c 2.78 .
11 Zr 4c 32 Si 4c 6.49 .
12 Zr 4c 13 Co 8f 4.74 .
12 Zr 4c 14 Co 8f 5.91 .
12 Zr 4c 15 Co 8f 4.74 .
12 Zr 4c 16 Co 8f 5.91 .
12 Zr 4c 17 Co 8f 3.05 .
12 Zr 4c 18 Co 8f 4.52 .
12 Zr 4c 19 Co 8f 3.05 .
12 Zr 4c 20 Co 8f 4.52 .
12 Zr 4c 21 Si 8f 4.53 .
12 Zr 4c 22 Si 8f 5.83 .
12 Zr 4c 23 Si 8f 4.53 .
12 Zr 4c 24 Si 8f 5.83 .
12 Zr 4c 25 Si 8f 8.26 .
12 Zr 4c 26 Si 8f 3.04 .
12 Zr 4c 27 Si 8f 4.95 .
12 Zr 4c 28 Si 8f 2.71 .
12 Zr 4c 29 Si 4c 4.95 .
12 Zr 4c 30 Si 4c 2.71 .
12 Zr 4c 31 Si 4c 6.49 .
12 Zr 4c 32 Si 4c 2.78 .
13 Co 8f 14 Co 8f 2.91 .
13 Co 8f 15 Co 8f 4.40 .
13 Co 8f 16 Co 8f 6.79 .
13 Co 8f 17 Co 8f 5.40 .
13 Co 8f 18 Co 8f 4.89 .
13 Co 8f 19 Co 8f 6.96 .
13 Co 8f 20 Co 8f 7.85 .
13 Co 8f 21 Si 8f 6.22 .
13 Co 8f 22 Si 8f 5.38 .
13 Co 8f 23 Si 8f 2.33 .
13 Co 8f 24 Si 8f 2.28 .
13 Co 8f 25 Si 8f 4.73 .
13 Co 8f 26 Si 8f 2.48 .
13 Co 8f 27 Si 8f 7.12 .
13 Co 8f 28 Si 8f 6.29 .
13 Co 8f 29 Si 4c 4.17 .
13 Co 8f 30 Si 4c 3.98 .
13 Co 8f 31 Si 4c 6.21 .
13 Co 8f 32 Si 4c 4.86 .
14 Co 8f 15 Co 8f 6.79 .
14 Co 8f 16 Co 8f 4.40 .
14 Co 8f 17 Co 8f 4.89 .
14 Co 8f 18 Co 8f 5.40 .
14 Co 8f 19 Co 8f 7.85 .
14 Co 8f 20 Co 8f 6.96 .
14 Co 8f 21 Si 8f 5.38 .
14 Co 8f 22 Si 8f 6.22 .
14 Co 8f 23 Si 8f 2.28 .
14 Co 8f 24 Si 8f 2.33 .
14 Co 8f 25 Si 8f 2.48 .
14 Co 8f 26 Si 8f 4.73 .
14 Co 8f 27 Si 8f 6.29 .
14 Co 8f 28 Si 8f 7.12 .
14 Co 8f 29 Si 4c 3.98 .
14 Co 8f 30 Si 4c 4.17 .
14 Co 8f 31 Si 4c 4.86 .
14 Co 8f 32 Si 4c 6.21 .
15 Co 8f 16 Co 8f 2.91 .
15 Co 8f 17 Co 8f 6.96 .
15 Co 8f 18 Co 8f 7.85 .
15 Co 8f 19 Co 8f 5.40 .
15 Co 8f 20 Co 8f 4.89 .
15 Co 8f 21 Si 8f 2.33 .
15 Co 8f 22 Si 8f 2.28 .
15 Co 8f 23 Si 8f 6.22 .
15 Co 8f 24 Si 8f 5.38 .
15 Co 8f 25 Si 8f 4.73 .
15 Co 8f 26 Si 8f 2.48 .
15 Co 8f 27 Si 8f 4.17 .
15 Co 8f 28 Si 8f 3.98 .
15 Co 8f 29 Si 4c 7.12 .
15 Co 8f 30 Si 4c 6.29 .
15 Co 8f 31 Si 4c 6.21 .
15 Co 8f 32 Si 4c 4.86 .
16 Co 8f 17 Co 8f 7.85 .
16 Co 8f 18 Co 8f 6.96 .
16 Co 8f 19 Co 8f 4.89 .
16 Co 8f 20 Co 8f 5.40 .
16 Co 8f 21 Si 8f 2.28 .
16 Co 8f 22 Si 8f 2.33 .
16 Co 8f 23 Si 8f 5.38 .
16 Co 8f 24 Si 8f 6.22 .
16 Co 8f 25 Si 8f 2.48 .
16 Co 8f 26 Si 8f 4.73 .
16 Co 8f 27 Si 8f 3.98 .
16 Co 8f 28 Si 8f 4.17 .
16 Co 8f 29 Si 4c 6.29 .
16 Co 8f 30 Si 4c 7.12 .
16 Co 8f 31 Si 4c 4.86 .
16 Co 8f 32 Si 4c 6.21 .
17 Co 8f 18 Co 8f 2.91 .
17 Co 8f 19 Co 8f 4.40 .
17 Co 8f 20 Co 8f 6.79 .
17 Co 8f 21 Si 8f 7.12 .
17 Co 8f 22 Si 8f 6.29 .
17 Co 8f 23 Si 8f 4.17 .
17 Co 8f 24 Si 8f 3.98 .
17 Co 8f 25 Si 8f 6.21 .
17 Co 8f 26 Si 8f 4.86 .
17 Co 8f 27 Si 8f 6.22 .
17 Co 8f 28 Si 8f 5.38 .
17 Co 8f 29 Si 4c 2.33 .
17 Co 8f 30 Si 4c 2.28 .
17 Co 8f 31 Si 4c 4.73 .
17 Co 8f 32 Si 4c 2.48 .
18 Co 8f 19 Co 8f 6.79 .
18 Co 8f 20 Co 8f 4.40 .
18 Co 8f 21 Si 8f 6.29 .
18 Co 8f 22 Si 8f 7.12 .
18 Co 8f 23 Si 8f 3.98 .
18 Co 8f 24 Si 8f 4.17 .
18 Co 8f 25 Si 8f 4.86 .
18 Co 8f 26 Si 8f 6.21 .
18 Co 8f 27 Si 8f 5.38 .
18 Co 8f 28 Si 8f 6.22 .
18 Co 8f 29 Si 4c 2.28 .
18 Co 8f 30 Si 4c 2.33 .
18 Co 8f 31 Si 4c 2.48 .
18 Co 8f 32 Si 4c 4.73 .
19 Co 8f 20 Co 8f 2.91 .
19 Co 8f 21 Si 8f 4.17 .
19 Co 8f 22 Si 8f 3.98 .
19 Co 8f 23 Si 8f 7.12 .
19 Co 8f 24 Si 8f 6.29 .
19 Co 8f 25 Si 8f 6.21 .
19 Co 8f 26 Si 8f 4.86 .
19 Co 8f 27 Si 8f 2.33 .
19 Co 8f 28 Si 8f 2.28 .
19 Co 8f 29 Si 4c 6.22 .
19 Co 8f 30 Si 4c 5.38 .
19 Co 8f 31 Si 4c 4.73 .
19 Co 8f 32 Si 4c 2.48 .
20 Co 8f 21 Si 8f 3.98 .
20 Co 8f 22 Si 8f 4.17 .
20 Co 8f 23 Si 8f 6.29 .
20 Co 8f 24 Si 8f 7.12 .
20 Co 8f 25 Si 8f 4.86 .
20 Co 8f 26 Si 8f 6.21 .
20 Co 8f 27 Si 8f 2.28 .
20 Co 8f 28 Si 8f 2.33 .
20 Co 8f 29 Si 4c 5.38 .
20 Co 8f 30 Si 4c 6.22 .
20 Co 8f 31 Si 4c 2.48 .
20 Co 8f 32 Si 4c 4.73 .
21 Si 8f 22 Si 8f 3.57 .
21 Si 8f 23 Si 8f 5.40 .
21 Si 8f 24 Si 8f 7.32 .
21 Si 8f 25 Si 8f 4.01 .
21 Si 8f 26 Si 8f 3.82 .
21 Si 8f 27 Si 8f 5.40 .
21 Si 8f 28 Si 8f 2.49 .
21 Si 8f 29 Si 4c 7.63 .
21 Si 8f 30 Si 4c 6.86 .
21 Si 8f 31 Si 4c 3.88 .
21 Si 8f 32 Si 4c 6.18 .
22 Si 8f 23 Si 8f 7.32 .
22 Si 8f 24 Si 8f 5.40 .
22 Si 8f 25 Si 8f 3.82 .
22 Si 8f 26 Si 8f 4.01 .
22 Si 8f 27 Si 8f 2.49 .
22 Si 8f 28 Si 8f 5.40 .
22 Si 8f 29 Si 4c 6.86 .
22 Si 8f 30 Si 4c 7.63 .
22 Si 8f 31 Si 4c 6.18 .
22 Si 8f 32 Si 4c 3.88 .
23 Si 8f 24 Si 8f 3.57 .
23 Si 8f 25 Si 8f 4.01 .
23 Si 8f 26 Si 8f 3.82 .
23 Si 8f 27 Si 8f 7.63 .
23 Si 8f 28 Si 8f 6.86 .
23 Si 8f 29 Si 4c 5.40 .
23 Si 8f 30 Si 4c 2.49 .
23 Si 8f 31 Si 4c 3.88 .
23 Si 8f 32 Si 4c 6.18 .
24 Si 8f 25 Si 8f 3.82 .
24 Si 8f 26 Si 8f 4.01 .
24 Si 8f 27 Si 8f 6.86 .
24 Si 8f 28 Si 8f 7.63 .
24 Si 8f 29 Si 4c 2.49 .
24 Si 8f 30 Si 4c 5.40 .
24 Si 8f 31 Si 4c 6.18 .
24 Si 8f 32 Si 4c 3.88 .
25 Si 8f 26 Si 8f 6.97 .
25 Si 8f 27 Si 8f 3.88 .
25 Si 8f 28 Si 8f 6.18 .
25 Si 8f 29 Si 4c 3.88 .
25 Si 8f 30 Si 4c 6.18 .
25 Si 8f 31 Si 4c 5.40 .
25 Si 8f 32 Si 4c 7.29 .
26 Si 8f 27 Si 8f 6.18 .
26 Si 8f 28 Si 8f 3.88 .
26 Si 8f 29 Si 4c 6.18 .
26 Si 8f 30 Si 4c 3.88 .
26 Si 8f 31 Si 4c 7.29 .
26 Si 8f 32 Si 4c 5.40 .
27 Si 8f 28 Si 8f 3.57 .
27 Si 8f 29 Si 4c 5.40 .
27 Si 8f 30 Si 4c 7.32 .
27 Si 8f 31 Si 4c 4.01 .
27 Si 8f 32 Si 4c 3.82 .
28 Si 8f 29 Si 4c 7.32 .
28 Si 8f 30 Si 4c 5.40 .
28 Si 8f 31 Si 4c 3.82 .
28 Si 8f 32 Si 4c 4.01 .
29 Si 4c 30 Si 4c 3.57 .
29 Si 4c 31 Si 4c 4.01 .
29 Si 4c 32 Si 4c 3.82 .
30 Si 4c 31 Si 4c 3.82 .
30 Si 4c 32 Si 4c 4.01 .
31 Si 4c 32 Si 4c 6.97 .
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-1188741
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