Material:

CoSiMo

ID:

MMD-1875

Explore database:

Compounds with the same formula: CoSiMo (1 entry found)
Compounds with the same elements: Co-Si-Mo (2 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

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

CoSiMo

The number of formula units per unit cell

8

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

7.4524

b (Å)

4.8500

c (Å)

8.2169

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

296.993

Density (g/cm3)

8.184

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-357.9 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: CoSiMo

1 entry found

Compounds with the same elements: Co-Si-Mo

2 entries found

Binary compounds in Co-Si system

17 entries found

Binary compounds in Co-Mo system

7 entries found

Binary compounds in Si-Mo system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 4c 0.000000 0.997948 0.262359 -0.00 . .
2 Co 4c 0.000000 0.997948 0.737641 -0.00 . .
3 Co 4c 0.756992 0.595103 0.000000 -0.00 . .
4 Co 4c 0.243008 0.595103 0.000000 -0.00 . .
5 Co 4d 0.500000 0.497948 0.262359 -0.00 . .
6 Co 4d 0.500000 0.497948 0.737641 -0.00 . .
7 Co 4d 0.256992 0.095103 0.000000 -0.00 . .
8 Co 4d 0.743008 0.095103 0.000000 -0.00 . .
9 Si 2a 0.000000 0.839550 0.000000 0.00 . .
10 Si 2a 0.246643 0.412345 0.500000 0.00 . .
11 Si 4e 0.753357 0.412345 0.500000 0.00 . .
12 Si 4e 0.000000 0.167675 0.500000 0.00 . .
13 Si 4e 0.500000 0.339550 0.000000 0.00 . .
14 Si 4e 0.746643 0.912345 0.500000 0.00 . .
15 Si 2b 0.253357 0.912345 0.500000 0.00 . .
16 Si 2b 0.500000 0.667675 0.500000 0.00 . .
17 Mo 4c 0.000000 0.661578 0.683163 -0.00 . .
18 Mo 4c 0.000000 0.329422 0.812704 -0.00 . .
19 Mo 4c 0.000000 0.329422 0.187296 -0.00 . .
20 Mo 4c 0.000000 0.661578 0.316837 -0.00 . .
21 Mo 4c 0.500000 0.161578 0.683163 -0.00 . .
22 Mo 4c 0.500000 0.829422 0.812704 -0.00 . .
23 Mo 4c 0.500000 0.829422 0.187296 -0.00 . .
24 Mo 4c 0.500000 0.161578 0.316837 -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 Co 4c 2 Co 4c 3.91 .
1 Co 4c 3 Co 4c 3.43 .
1 Co 4c 4 Co 4c 3.43 .
1 Co 4c 5 Co 4d 4.45 .
1 Co 4c 6 Co 4d 5.92 .
1 Co 4c 7 Co 4d 2.92 .
1 Co 4c 8 Co 4d 2.92 .
1 Co 4c 9 Si 2a 2.29 .
1 Co 4c 10 Si 2a 3.35 .
1 Co 4c 11 Si 4e 3.35 .
1 Co 4c 12 Si 4e 2.12 .
1 Co 4c 13 Si 4e 4.61 .
1 Co 4c 14 Si 4e 2.75 .
1 Co 4c 15 Si 2b 2.75 .
1 Co 4c 16 Si 2b 4.50 .
1 Co 4c 17 Mo 4c 3.82 .
1 Co 4c 18 Mo 4c 4.03 .
1 Co 4c 19 Mo 4c 1.72 .
1 Co 4c 20 Mo 4c 1.69 .
1 Co 4c 21 Mo 4c 5.14 .
1 Co 4c 22 Mo 4c 5.31 .
1 Co 4c 23 Mo 4c 3.86 .
1 Co 4c 24 Mo 4c 3.84 .
2 Co 4c 3 Co 4c 3.43 .
2 Co 4c 4 Co 4c 3.43 .
2 Co 4c 5 Co 4d 5.92 .
2 Co 4c 6 Co 4d 4.45 .
2 Co 4c 7 Co 4d 2.92 .
2 Co 4c 8 Co 4d 2.92 .
2 Co 4c 9 Si 2a 2.29 .
2 Co 4c 10 Si 2a 3.35 .
2 Co 4c 11 Si 4e 3.35 .
2 Co 4c 12 Si 4e 2.12 .
2 Co 4c 13 Si 4e 4.61 .
2 Co 4c 14 Si 4e 2.75 .
2 Co 4c 15 Si 2b 2.75 .
2 Co 4c 16 Si 2b 4.50 .
2 Co 4c 17 Mo 4c 1.69 .
2 Co 4c 18 Mo 4c 1.72 .
2 Co 4c 19 Mo 4c 4.03 .
2 Co 4c 20 Mo 4c 3.82 .
2 Co 4c 21 Mo 4c 3.84 .
2 Co 4c 22 Mo 4c 3.86 .
2 Co 4c 23 Mo 4c 5.31 .
2 Co 4c 24 Mo 4c 5.14 .
3 Co 4c 4 Co 4c 3.62 .
3 Co 4c 5 Co 4d 2.92 .
3 Co 4c 6 Co 4d 2.92 .
3 Co 4c 7 Co 4d 4.45 .
3 Co 4c 8 Co 4d 2.43 .
3 Co 4c 9 Si 2a 2.16 .
3 Co 4c 10 Si 2a 5.57 .
3 Co 4c 11 Si 4e 4.20 .
3 Co 4c 12 Si 4e 4.95 .
3 Co 4c 13 Si 4e 2.28 .
3 Co 4c 14 Si 4e 4.39 .
3 Co 4c 15 Si 2b 5.74 .
3 Co 4c 16 Si 2b 4.55 .
3 Co 4c 17 Mo 4c 3.19 .
3 Co 4c 18 Mo 4c 2.70 .
3 Co 4c 19 Mo 4c 2.70 .
3 Co 4c 20 Mo 4c 3.19 .
3 Co 4c 21 Mo 4c 3.86 .
3 Co 4c 22 Mo 4c 2.71 .
3 Co 4c 23 Mo 4c 2.71 .
3 Co 4c 24 Mo 4c 3.86 .
4 Co 4c 5 Co 4d 2.92 .
4 Co 4c 6 Co 4d 2.92 .
4 Co 4c 7 Co 4d 2.43 .
4 Co 4c 8 Co 4d 4.45 .
4 Co 4c 9 Si 2a 2.16 .
4 Co 4c 10 Si 2a 4.20 .
4 Co 4c 11 Si 4e 5.57 .
4 Co 4c 12 Si 4e 4.95 .
4 Co 4c 13 Si 4e 2.28 .
4 Co 4c 14 Si 4e 5.74 .
4 Co 4c 15 Si 2b 4.39 .
4 Co 4c 16 Si 2b 4.55 .
4 Co 4c 17 Mo 4c 3.19 .
4 Co 4c 18 Mo 4c 2.70 .
4 Co 4c 19 Mo 4c 2.70 .
4 Co 4c 20 Mo 4c 3.19 .
4 Co 4c 21 Mo 4c 3.86 .
4 Co 4c 22 Mo 4c 2.71 .
4 Co 4c 23 Mo 4c 2.71 .
4 Co 4c 24 Mo 4c 3.86 .
5 Co 4d 6 Co 4d 3.91 .
5 Co 4d 7 Co 4d 3.43 .
5 Co 4d 8 Co 4d 3.43 .
5 Co 4d 9 Si 2a 4.61 .
5 Co 4d 10 Si 2a 2.75 .
5 Co 4d 11 Si 4e 2.75 .
5 Co 4d 12 Si 4e 4.50 .
5 Co 4d 13 Si 4e 2.29 .
5 Co 4d 14 Si 4e 3.35 .
5 Co 4d 15 Si 2b 3.35 .
5 Co 4d 16 Si 2b 2.12 .
5 Co 4d 17 Mo 4c 5.14 .
5 Co 4d 18 Mo 4c 5.31 .
5 Co 4d 19 Mo 4c 3.86 .
5 Co 4d 20 Mo 4c 3.84 .
5 Co 4d 21 Mo 4c 3.82 .
5 Co 4d 22 Mo 4c 4.03 .
5 Co 4d 23 Mo 4c 1.72 .
5 Co 4d 24 Mo 4c 1.69 .
6 Co 4d 7 Co 4d 3.43 .
6 Co 4d 8 Co 4d 3.43 .
6 Co 4d 9 Si 2a 4.61 .
6 Co 4d 10 Si 2a 2.75 .
6 Co 4d 11 Si 4e 2.75 .
6 Co 4d 12 Si 4e 4.50 .
6 Co 4d 13 Si 4e 2.29 .
6 Co 4d 14 Si 4e 3.35 .
6 Co 4d 15 Si 2b 3.35 .
6 Co 4d 16 Si 2b 2.12 .
6 Co 4d 17 Mo 4c 3.84 .
6 Co 4d 18 Mo 4c 3.86 .
6 Co 4d 19 Mo 4c 5.31 .
6 Co 4d 20 Mo 4c 5.14 .
6 Co 4d 21 Mo 4c 1.69 .
6 Co 4d 22 Mo 4c 1.72 .
6 Co 4d 23 Mo 4c 4.03 .
6 Co 4d 24 Mo 4c 3.82 .
7 Co 4d 8 Co 4d 3.62 .
7 Co 4d 9 Si 2a 2.28 .
7 Co 4d 10 Si 2a 4.39 .
7 Co 4d 11 Si 4e 5.74 .
7 Co 4d 12 Si 4e 4.55 .
7 Co 4d 13 Si 4e 2.16 .
7 Co 4d 14 Si 4e 5.57 .
7 Co 4d 15 Si 2b 4.20 .
7 Co 4d 16 Si 2b 4.95 .
7 Co 4d 17 Mo 4c 3.86 .
7 Co 4d 18 Mo 4c 2.71 .
7 Co 4d 19 Mo 4c 2.71 .
7 Co 4d 20 Mo 4c 3.86 .
7 Co 4d 21 Mo 4c 3.19 .
7 Co 4d 22 Mo 4c 2.70 .
7 Co 4d 23 Mo 4c 2.70 .
7 Co 4d 24 Mo 4c 3.19 .
8 Co 4d 9 Si 2a 2.28 .
8 Co 4d 10 Si 2a 5.74 .
8 Co 4d 11 Si 4e 4.39 .
8 Co 4d 12 Si 4e 4.55 .
8 Co 4d 13 Si 4e 2.16 .
8 Co 4d 14 Si 4e 4.20 .
8 Co 4d 15 Si 2b 5.57 .
8 Co 4d 16 Si 2b 4.95 .
8 Co 4d 17 Mo 4c 3.86 .
8 Co 4d 18 Mo 4c 2.71 .
8 Co 4d 19 Mo 4c 2.71 .
8 Co 4d 20 Mo 4c 3.86 .
8 Co 4d 21 Mo 4c 3.19 .
8 Co 4d 22 Mo 4c 2.70 .
8 Co 4d 23 Mo 4c 2.70 .
8 Co 4d 24 Mo 4c 3.19 .
9 Si 2a 10 Si 2a 4.95 .
9 Si 2a 11 Si 4e 4.95 .
9 Si 2a 12 Si 4e 4.41 .
9 Si 2a 13 Si 4e 4.45 .
9 Si 2a 14 Si 4e 4.54 .
9 Si 2a 15 Si 2b 4.54 .
9 Si 2a 16 Si 2b 5.61 .
9 Si 2a 17 Mo 4c 2.74 .
9 Si 2a 18 Mo 4c 2.83 .
9 Si 2a 19 Mo 4c 2.83 .
9 Si 2a 20 Mo 4c 2.74 .
9 Si 2a 21 Mo 4c 4.81 .
9 Si 2a 22 Mo 4c 4.03 .
9 Si 2a 23 Mo 4c 4.03 .
9 Si 2a 24 Mo 4c 4.81 .
10 Si 2a 11 Si 4e 3.68 .
10 Si 2a 12 Si 4e 2.19 .
10 Si 2a 13 Si 4e 4.54 .
10 Si 2a 14 Si 4e 4.45 .
10 Si 2a 15 Si 2b 2.43 .
10 Si 2a 16 Si 2b 2.26 .
10 Si 2a 17 Mo 4c 2.67 .
10 Si 2a 18 Mo 4c 3.18 .
10 Si 2a 19 Mo 4c 3.18 .
10 Si 2a 20 Mo 4c 2.67 .
10 Si 2a 21 Mo 4c 2.70 .
10 Si 2a 22 Mo 4c 3.78 .
10 Si 2a 23 Mo 4c 3.78 .
10 Si 2a 24 Mo 4c 2.70 .
11 Si 4e 12 Si 4e 2.19 .
11 Si 4e 13 Si 4e 4.54 .
11 Si 4e 14 Si 4e 2.43 .
11 Si 4e 15 Si 2b 4.45 .
11 Si 4e 16 Si 2b 2.26 .
11 Si 4e 17 Mo 4c 2.67 .
11 Si 4e 18 Mo 4c 3.18 .
11 Si 4e 19 Mo 4c 3.18 .
11 Si 4e 20 Mo 4c 2.67 .
11 Si 4e 21 Mo 4c 2.70 .
11 Si 4e 22 Mo 4c 3.78 .
11 Si 4e 23 Mo 4c 3.78 .
11 Si 4e 24 Mo 4c 2.70 .
12 Si 4e 13 Si 4e 5.61 .
12 Si 4e 14 Si 4e 2.26 .
12 Si 4e 15 Si 2b 2.26 .
12 Si 4e 16 Si 2b 4.45 .
12 Si 4e 17 Mo 4c 2.83 .
12 Si 4e 18 Mo 4c 2.69 .
12 Si 4e 19 Mo 4c 2.69 .
12 Si 4e 20 Mo 4c 2.83 .
12 Si 4e 21 Mo 4c 4.02 .
12 Si 4e 22 Mo 4c 4.81 .
12 Si 4e 23 Mo 4c 4.81 .
12 Si 4e 24 Mo 4c 4.02 .
13 Si 4e 14 Si 4e 4.95 .
13 Si 4e 15 Si 2b 4.95 .
13 Si 4e 16 Si 2b 4.41 .
13 Si 4e 17 Mo 4c 4.81 .
13 Si 4e 18 Mo 4c 4.03 .
13 Si 4e 19 Mo 4c 4.03 .
13 Si 4e 20 Mo 4c 4.81 .
13 Si 4e 21 Mo 4c 2.74 .
13 Si 4e 22 Mo 4c 2.83 .
13 Si 4e 23 Mo 4c 2.83 .
13 Si 4e 24 Mo 4c 2.74 .
14 Si 4e 15 Si 2b 3.68 .
14 Si 4e 16 Si 2b 2.19 .
14 Si 4e 17 Mo 4c 2.70 .
14 Si 4e 18 Mo 4c 3.78 .
14 Si 4e 19 Mo 4c 3.78 .
14 Si 4e 20 Mo 4c 2.70 .
14 Si 4e 21 Mo 4c 2.67 .
14 Si 4e 22 Mo 4c 3.18 .
14 Si 4e 23 Mo 4c 3.18 .
14 Si 4e 24 Mo 4c 2.67 .
15 Si 2b 16 Si 2b 2.19 .
15 Si 2b 17 Mo 4c 2.70 .
15 Si 2b 18 Mo 4c 3.78 .
15 Si 2b 19 Mo 4c 3.78 .
15 Si 2b 20 Mo 4c 2.70 .
15 Si 2b 21 Mo 4c 2.67 .
15 Si 2b 22 Mo 4c 3.18 .
15 Si 2b 23 Mo 4c 3.18 .
15 Si 2b 24 Mo 4c 2.67 .
16 Si 2b 17 Mo 4c 4.02 .
16 Si 2b 18 Mo 4c 4.81 .
16 Si 2b 19 Mo 4c 4.81 .
16 Si 2b 20 Mo 4c 4.02 .
16 Si 2b 21 Mo 4c 2.83 .
16 Si 2b 22 Mo 4c 2.69 .
16 Si 2b 23 Mo 4c 2.69 .
16 Si 2b 24 Mo 4c 2.83 .
17 Mo 4c 18 Mo 4c 1.93 .
17 Mo 4c 19 Mo 4c 4.38 .
17 Mo 4c 20 Mo 4c 3.01 .
17 Mo 4c 21 Mo 4c 4.45 .
17 Mo 4c 22 Mo 4c 3.96 .
17 Mo 4c 23 Mo 4c 5.58 .
17 Mo 4c 24 Mo 4c 5.37 .
18 Mo 4c 19 Mo 4c 3.08 .
18 Mo 4c 20 Mo 4c 4.38 .
18 Mo 4c 21 Mo 4c 3.96 .
18 Mo 4c 22 Mo 4c 4.45 .
18 Mo 4c 23 Mo 4c 5.41 .
18 Mo 4c 24 Mo 4c 5.58 .
19 Mo 4c 20 Mo 4c 1.93 .
19 Mo 4c 21 Mo 4c 5.58 .
19 Mo 4c 22 Mo 4c 5.41 .
19 Mo 4c 23 Mo 4c 4.45 .
19 Mo 4c 24 Mo 4c 3.96 .
20 Mo 4c 21 Mo 4c 5.37 .
20 Mo 4c 22 Mo 4c 5.58 .
20 Mo 4c 23 Mo 4c 3.96 .
20 Mo 4c 24 Mo 4c 4.45 .
21 Mo 4c 22 Mo 4c 1.93 .
21 Mo 4c 23 Mo 4c 4.38 .
21 Mo 4c 24 Mo 4c 3.01 .
22 Mo 4c 23 Mo 4c 3.08 .
22 Mo 4c 24 Mo 4c 4.38 .
23 Mo 4c 24 Mo 4c 1.93 .
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-1226108
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