Material:

CoSi2N3

ID:

MMD-1929

Explore database:

Compounds with the same formula: CoSi2N3 (1 entry found)
Compounds with the same elements: Co-Si-N (5 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

36

Hermann-Mauguin

Cmc2_1

Hall

C 2c -2

Point group

mm2

Structure data:

Normalized formula

CoSi2N3

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

9.2165

b (Å)

5.3986

c (Å)

4.8265

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

240.147

Density (g/cm3)

4.346

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-581.8 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: CoSi2N3

1 entry found

Compounds with the same elements: Co-Si-N

5 entries found

Binary compounds in Co-Si system

17 entries found

Binary compounds in Co-N system

183 entries found

Binary compounds in Si-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

8.00 μB/cell

Averaged magnetic moment

0.33 μB/atom

Magnetic polarization, Js = μ0Ms

0.39 T (= 310.4 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 Co 4a 0.897124 0.500000 0.500246 1.78 . .
2 Co 4a 0.102876 0.500000 0.000246 1.78 . .
3 Co 4a 0.397124 0.000000 0.500246 1.78 . .
4 Co 4a 0.602876 0.000000 0.000246 1.78 . .
5 Si 8b 0.841610 0.169037 0.506294 0.00 . .
6 Si 8b 0.841610 0.830963 0.506294 0.00 . .
7 Si 8b 0.158390 0.830963 0.006294 0.00 . .
8 Si 8b 0.158390 0.169037 0.006294 0.00 . .
9 Si 8b 0.341610 0.669037 0.506294 0.00 . .
10 Si 8b 0.341610 0.330963 0.506294 0.00 . .
11 Si 8b 0.658390 0.330963 0.006294 0.00 . .
12 Si 8b 0.658390 0.669037 0.006294 0.00 . .
13 N 8b 0.855899 0.194578 0.144524 0.02 . .
14 N 8b 0.855899 0.805422 0.144524 0.02 . .
15 N 8b 0.144101 0.805422 0.644524 0.02 . .
16 N 8b 0.144101 0.194578 0.644524 0.02 . .
17 N 8b 0.752382 0.500000 0.110116 0.05 . .
18 N 8b 0.247618 0.500000 0.610116 0.05 . .
19 N 8b 0.355899 0.694578 0.144524 0.02 . .
20 N 8b 0.355899 0.305422 0.144524 0.02 . .
21 N 4a 0.644101 0.305422 0.644524 0.02 . .
22 N 4a 0.644101 0.694578 0.644524 0.02 . .
23 N 4a 0.252382 0.000000 0.110116 0.05 . .
24 N 4a 0.747618 0.000000 0.610116 0.05 . .
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 4a 2 Co 4a 3.07 .
1 Co 4a 3 Co 4a 5.34 .
1 Co 4a 4 Co 4a 4.52 .
1 Co 4a 5 Si 8b 1.86 .
1 Co 4a 6 Si 8b 1.86 .
1 Co 4a 7 Si 8b 3.83 .
1 Co 4a 8 Si 8b 3.83 .
1 Co 4a 9 Si 8b 4.20 .
1 Co 4a 10 Si 8b 4.20 .
1 Co 4a 11 Si 8b 3.37 .
1 Co 4a 12 Si 8b 3.37 .
1 Co 4a 13 N 8b 2.41 .
1 Co 4a 14 N 8b 2.41 .
1 Co 4a 15 N 8b 2.90 .
1 Co 4a 16 N 8b 2.90 .
1 Co 4a 17 N 8b 2.31 .
1 Co 4a 18 N 8b 3.27 .
1 Co 4a 19 N 8b 4.68 .
1 Co 4a 20 N 8b 4.68 .
1 Co 4a 21 N 4a 2.65 .
1 Co 4a 22 N 4a 2.65 .
1 Co 4a 23 N 4a 4.64 .
1 Co 4a 24 N 4a 3.08 .
2 Co 4a 3 Co 4a 4.52 .
2 Co 4a 4 Co 4a 5.34 .
2 Co 4a 5 Si 8b 3.83 .
2 Co 4a 6 Si 8b 3.83 .
2 Co 4a 7 Si 8b 1.86 .
2 Co 4a 8 Si 8b 1.86 .
2 Co 4a 9 Si 8b 3.37 .
2 Co 4a 10 Si 8b 3.37 .
2 Co 4a 11 Si 8b 4.20 .
2 Co 4a 12 Si 8b 4.20 .
2 Co 4a 13 N 8b 2.90 .
2 Co 4a 14 N 8b 2.90 .
2 Co 4a 15 N 8b 2.41 .
2 Co 4a 16 N 8b 2.41 .
2 Co 4a 17 N 8b 3.27 .
2 Co 4a 18 N 8b 2.31 .
2 Co 4a 19 N 8b 2.65 .
2 Co 4a 20 N 8b 2.65 .
2 Co 4a 21 N 4a 4.68 .
2 Co 4a 22 N 4a 4.68 .
2 Co 4a 23 N 4a 3.08 .
2 Co 4a 24 N 4a 4.64 .
3 Co 4a 4 Co 4a 3.07 .
3 Co 4a 5 Si 8b 4.20 .
3 Co 4a 6 Si 8b 4.20 .
3 Co 4a 7 Si 8b 3.37 .
3 Co 4a 8 Si 8b 3.37 .
3 Co 4a 9 Si 8b 1.86 .
3 Co 4a 10 Si 8b 1.86 .
3 Co 4a 11 Si 8b 3.83 .
3 Co 4a 12 Si 8b 3.83 .
3 Co 4a 13 N 8b 4.68 .
3 Co 4a 14 N 8b 4.68 .
3 Co 4a 15 N 8b 2.65 .
3 Co 4a 16 N 8b 2.65 .
3 Co 4a 17 N 8b 4.64 .
3 Co 4a 18 N 8b 3.08 .
3 Co 4a 19 N 8b 2.41 .
3 Co 4a 20 N 8b 2.41 .
3 Co 4a 21 N 4a 2.90 .
3 Co 4a 22 N 4a 2.90 .
3 Co 4a 23 N 4a 2.31 .
3 Co 4a 24 N 4a 3.27 .
4 Co 4a 5 Si 8b 3.37 .
4 Co 4a 6 Si 8b 3.37 .
4 Co 4a 7 Si 8b 4.20 .
4 Co 4a 8 Si 8b 4.20 .
4 Co 4a 9 Si 8b 3.83 .
4 Co 4a 10 Si 8b 3.83 .
4 Co 4a 11 Si 8b 1.86 .
4 Co 4a 12 Si 8b 1.86 .
4 Co 4a 13 N 8b 2.65 .
4 Co 4a 14 N 8b 2.65 .
4 Co 4a 15 N 8b 4.68 .
4 Co 4a 16 N 8b 4.68 .
4 Co 4a 17 N 8b 3.08 .
4 Co 4a 18 N 8b 4.64 .
4 Co 4a 19 N 8b 2.90 .
4 Co 4a 20 N 8b 2.90 .
4 Co 4a 21 N 4a 2.41 .
4 Co 4a 22 N 4a 2.41 .
4 Co 4a 23 N 4a 3.27 .
4 Co 4a 24 N 4a 2.31 .
5 Si 8b 6 Si 8b 1.83 .
5 Si 8b 7 Si 8b 4.20 .
5 Si 8b 8 Si 8b 3.79 .
5 Si 8b 9 Si 8b 5.34 .
5 Si 8b 10 Si 8b 4.69 .
5 Si 8b 11 Si 8b 3.07 .
5 Si 8b 12 Si 8b 4.00 .
5 Si 8b 13 N 8b 1.76 .
5 Si 8b 14 N 8b 2.63 .
5 Si 8b 15 N 8b 3.47 .
5 Si 8b 16 N 8b 2.87 .
5 Si 8b 17 N 8b 2.74 .
5 Si 8b 18 N 8b 4.18 .
5 Si 8b 19 N 8b 5.45 .
5 Si 8b 20 N 8b 4.86 .
5 Si 8b 21 N 4a 2.07 .
5 Si 8b 22 N 4a 3.21 .
5 Si 8b 23 N 4a 4.34 .
5 Si 8b 24 N 4a 1.35 .
6 Si 8b 7 Si 8b 3.79 .
6 Si 8b 8 Si 8b 4.20 .
6 Si 8b 9 Si 8b 4.69 .
6 Si 8b 10 Si 8b 5.34 .
6 Si 8b 11 Si 8b 4.00 .
6 Si 8b 12 Si 8b 3.07 .
6 Si 8b 13 N 8b 2.63 .
6 Si 8b 14 N 8b 1.76 .
6 Si 8b 15 N 8b 2.87 .
6 Si 8b 16 N 8b 3.47 .
6 Si 8b 17 N 8b 2.74 .
6 Si 8b 18 N 8b 4.18 .
6 Si 8b 19 N 8b 4.86 .
6 Si 8b 20 N 8b 5.45 .
6 Si 8b 21 N 4a 3.21 .
6 Si 8b 22 N 4a 2.07 .
6 Si 8b 23 N 4a 4.34 .
6 Si 8b 24 N 4a 1.35 .
7 Si 8b 8 Si 8b 1.83 .
7 Si 8b 9 Si 8b 3.07 .
7 Si 8b 10 Si 8b 4.00 .
7 Si 8b 11 Si 8b 5.34 .
7 Si 8b 12 Si 8b 4.69 .
7 Si 8b 13 N 8b 3.47 .
7 Si 8b 14 N 8b 2.87 .
7 Si 8b 15 N 8b 1.76 .
7 Si 8b 16 N 8b 2.63 .
7 Si 8b 17 N 8b 4.18 .
7 Si 8b 18 N 8b 2.74 .
7 Si 8b 19 N 8b 2.07 .
7 Si 8b 20 N 8b 3.21 .
7 Si 8b 21 N 4a 5.45 .
7 Si 8b 22 N 4a 4.86 .
7 Si 8b 23 N 4a 1.35 .
7 Si 8b 24 N 4a 4.34 .
8 Si 8b 9 Si 8b 4.00 .
8 Si 8b 10 Si 8b 3.07 .
8 Si 8b 11 Si 8b 4.69 .
8 Si 8b 12 Si 8b 5.34 .
8 Si 8b 13 N 8b 2.87 .
8 Si 8b 14 N 8b 3.47 .
8 Si 8b 15 N 8b 2.63 .
8 Si 8b 16 N 8b 1.76 .
8 Si 8b 17 N 8b 4.18 .
8 Si 8b 18 N 8b 2.74 .
8 Si 8b 19 N 8b 3.21 .
8 Si 8b 20 N 8b 2.07 .
8 Si 8b 21 N 4a 4.86 .
8 Si 8b 22 N 4a 5.45 .
8 Si 8b 23 N 4a 1.35 .
8 Si 8b 24 N 4a 4.34 .
9 Si 8b 10 Si 8b 1.83 .
9 Si 8b 11 Si 8b 4.20 .
9 Si 8b 12 Si 8b 3.79 .
9 Si 8b 13 N 8b 5.45 .
9 Si 8b 14 N 8b 4.86 .
9 Si 8b 15 N 8b 2.07 .
9 Si 8b 16 N 8b 3.21 .
9 Si 8b 17 N 8b 4.34 .
9 Si 8b 18 N 8b 1.35 .
9 Si 8b 19 N 8b 1.76 .
9 Si 8b 20 N 8b 2.63 .
9 Si 8b 21 N 4a 3.47 .
9 Si 8b 22 N 4a 2.87 .
9 Si 8b 23 N 4a 2.74 .
9 Si 8b 24 N 4a 4.18 .
10 Si 8b 11 Si 8b 3.79 .
10 Si 8b 12 Si 8b 4.20 .
10 Si 8b 13 N 8b 4.86 .
10 Si 8b 14 N 8b 5.45 .
10 Si 8b 15 N 8b 3.21 .
10 Si 8b 16 N 8b 2.07 .
10 Si 8b 17 N 8b 4.34 .
10 Si 8b 18 N 8b 1.35 .
10 Si 8b 19 N 8b 2.63 .
10 Si 8b 20 N 8b 1.76 .
10 Si 8b 21 N 4a 2.87 .
10 Si 8b 22 N 4a 3.47 .
10 Si 8b 23 N 4a 2.74 .
10 Si 8b 24 N 4a 4.18 .
11 Si 8b 12 Si 8b 1.83 .
11 Si 8b 13 N 8b 2.07 .
11 Si 8b 14 N 8b 3.21 .
11 Si 8b 15 N 8b 5.45 .
11 Si 8b 16 N 8b 4.86 .
11 Si 8b 17 N 8b 1.35 .
11 Si 8b 18 N 8b 4.34 .
11 Si 8b 19 N 8b 3.47 .
11 Si 8b 20 N 8b 2.87 .
11 Si 8b 21 N 4a 1.76 .
11 Si 8b 22 N 4a 2.63 .
11 Si 8b 23 N 4a 4.18 .
11 Si 8b 24 N 4a 2.74 .
12 Si 8b 13 N 8b 3.21 .
12 Si 8b 14 N 8b 2.07 .
12 Si 8b 15 N 8b 4.86 .
12 Si 8b 16 N 8b 5.45 .
12 Si 8b 17 N 8b 1.35 .
12 Si 8b 18 N 8b 4.34 .
12 Si 8b 19 N 8b 2.87 .
12 Si 8b 20 N 8b 3.47 .
12 Si 8b 21 N 4a 2.63 .
12 Si 8b 22 N 4a 1.76 .
12 Si 8b 23 N 4a 4.18 .
12 Si 8b 24 N 4a 2.74 .
13 N 8b 14 N 8b 2.10 .
13 N 8b 15 N 8b 4.16 .
13 N 8b 16 N 8b 3.59 .
13 N 8b 17 N 8b 1.91 .
13 N 8b 18 N 8b 4.56 .
13 N 8b 19 N 8b 5.34 .
13 N 8b 20 N 8b 4.65 .
13 N 8b 21 N 4a 3.16 .
13 N 8b 22 N 4a 4.11 .
13 N 8b 23 N 4a 3.81 .
13 N 8b 24 N 4a 2.67 .
14 N 8b 15 N 8b 3.59 .
14 N 8b 16 N 8b 4.16 .
14 N 8b 17 N 8b 1.91 .
14 N 8b 18 N 8b 4.56 .
14 N 8b 19 N 8b 4.65 .
14 N 8b 20 N 8b 5.34 .
14 N 8b 21 N 4a 4.11 .
14 N 8b 22 N 4a 3.16 .
14 N 8b 23 N 4a 3.81 .
14 N 8b 24 N 4a 2.67 .
15 N 8b 16 N 8b 2.10 .
15 N 8b 17 N 8b 4.56 .
15 N 8b 18 N 8b 1.91 .
15 N 8b 19 N 8b 3.16 .
15 N 8b 20 N 8b 4.11 .
15 N 8b 21 N 4a 5.34 .
15 N 8b 22 N 4a 4.65 .
15 N 8b 23 N 4a 2.67 .
15 N 8b 24 N 4a 3.81 .
16 N 8b 17 N 8b 4.56 .
16 N 8b 18 N 8b 1.91 .
16 N 8b 19 N 8b 4.11 .
16 N 8b 20 N 8b 3.16 .
16 N 8b 21 N 4a 4.65 .
16 N 8b 22 N 4a 5.34 .
16 N 8b 23 N 4a 2.67 .
16 N 8b 24 N 4a 3.81 .
17 N 8b 18 N 8b 5.16 .
17 N 8b 19 N 8b 3.81 .
17 N 8b 20 N 8b 3.81 .
17 N 8b 21 N 4a 2.67 .
17 N 8b 22 N 4a 2.67 .
17 N 8b 23 N 4a 5.34 .
17 N 8b 24 N 4a 3.62 .
18 N 8b 19 N 8b 2.67 .
18 N 8b 20 N 8b 2.67 .
18 N 8b 21 N 4a 3.81 .
18 N 8b 22 N 4a 3.81 .
18 N 8b 23 N 4a 3.62 .
18 N 8b 24 N 4a 5.34 .
19 N 8b 20 N 8b 2.10 .
19 N 8b 21 N 4a 4.16 .
19 N 8b 22 N 4a 3.59 .
19 N 8b 23 N 4a 1.91 .
19 N 8b 24 N 4a 4.56 .
20 N 8b 21 N 4a 3.59 .
20 N 8b 22 N 4a 4.16 .
20 N 8b 23 N 4a 1.91 .
20 N 8b 24 N 4a 4.56 .
21 N 4a 22 N 4a 2.10 .
21 N 4a 23 N 4a 4.56 .
21 N 4a 24 N 4a 1.91 .
22 N 4a 23 N 4a 4.56 .
22 N 4a 24 N 4a 1.91 .
23 N 4a 24 N 4a 5.16 .
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-1246895
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