Material:

CoNi(AsS)2

ID:

MMD-3550

Explore database:

Compounds with the same formula: CoNi(AsS)2 (1 entry found)
Compounds with the same elements: Co-Ni-As-S (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

monoclinic

Space group number

4

Hermann-Mauguin

P2_1

Hall

P 2yb

Point group

2

Structure data:

Normalized formula

CoNi(AsS)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

5.6227

b (Å)

5.6328

c (Å)

5.6289

α (deg.)

90.000

β (deg.)

90.153

γ (deg.)

90.000

Volume (Å3)

178.275

Density (g/cm3)

6.177

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-369.6 meV/atom

Formation energy above hull

Phase diagram:


Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: CoNi(AsS)2

1 entry found

Compounds with the same elements: Co-Ni-As-S

1 entry found

Ternary compounds in Co-Ni-As system

2 entries found

Ternary compounds in Co-Ni-S system

9 entries found

Ternary compounds in Co-As-S system

5 entries found

Ternary compounds in Ni-As-S system

2 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 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 Co 2a 0.506451 0.492422 0.257639 -0.00 . .
2 Co 2a 0.493549 0.992422 0.742361 -0.00 . .
3 Ni 2a 0.991606 0.508031 0.758010 -0.00 . .
4 Ni 2a 0.008394 0.008031 0.241990 -0.00 . .
5 As 2a 0.873657 0.119047 0.631096 0.00 . .
6 As 2a 0.126343 0.619047 0.368904 0.00 . .
7 As 2a 0.616181 0.875808 0.126113 0.00 . .
8 As 2a 0.383819 0.375808 0.873887 0.00 . .
9 S 2a 0.122255 0.885114 0.863951 -0.00 . .
10 S 2a 0.877745 0.385114 0.136049 -0.00 . .
11 S 2a 0.387766 0.119577 0.370439 -0.00 . .
12 S 2a 0.612234 0.619577 0.629561 -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 2a 2 Co 2a 3.92 .
1 Co 2a 3 Ni 2a 3.92 .
1 Co 2a 4 Ni 2a 3.91 .
1 Co 2a 5 As 2a 3.62 .
1 Co 2a 6 As 2a 2.34 .
1 Co 2a 7 As 2a 2.37 .
1 Co 2a 8 As 2a 2.36 .
1 Co 2a 9 S 2a 3.80 .
1 Co 2a 10 S 2a 2.28 .
1 Co 2a 11 S 2a 2.29 .
1 Co 2a 12 S 2a 2.29 .
2 Co 2a 3 Ni 2a 3.91 .
2 Co 2a 4 Ni 2a 3.92 .
2 Co 2a 5 As 2a 2.34 .
2 Co 2a 6 As 2a 3.62 .
2 Co 2a 7 As 2a 2.36 .
2 Co 2a 8 As 2a 2.37 .
2 Co 2a 9 S 2a 2.28 .
2 Co 2a 10 S 2a 3.80 .
2 Co 2a 11 S 2a 2.29 .
2 Co 2a 12 S 2a 2.29 .
3 Ni 2a 4 Ni 2a 3.92 .
3 Ni 2a 5 As 2a 2.40 .
3 Ni 2a 6 As 2a 2.40 .
3 Ni 2a 7 As 2a 3.61 .
3 Ni 2a 8 As 2a 2.42 .
3 Ni 2a 9 S 2a 2.32 .
3 Ni 2a 10 S 2a 2.33 .
3 Ni 2a 11 S 2a 3.81 .
3 Ni 2a 12 S 2a 2.34 .
4 Ni 2a 5 As 2a 2.40 .
4 Ni 2a 6 As 2a 2.40 .
4 Ni 2a 7 As 2a 2.42 .
4 Ni 2a 8 As 2a 3.61 .
4 Ni 2a 9 S 2a 2.33 .
4 Ni 2a 10 S 2a 2.32 .
4 Ni 2a 11 S 2a 2.34 .
4 Ni 2a 12 S 2a 3.81 .
5 As 2a 6 As 2a 3.48 .
5 As 2a 7 As 2a 3.43 .
5 As 2a 8 As 2a 3.40 .
5 As 2a 9 S 2a 2.32 .
5 As 2a 10 S 2a 3.16 .
5 As 2a 11 S 2a 3.10 .
5 As 2a 12 S 2a 3.17 .
6 As 2a 7 As 2a 3.40 .
6 As 2a 8 As 2a 3.43 .
6 As 2a 9 S 2a 3.16 .
6 As 2a 10 S 2a 2.32 .
6 As 2a 11 S 2a 3.17 .
6 As 2a 12 S 2a 3.10 .
7 As 2a 8 As 2a 3.41 .
7 As 2a 9 S 2a 3.14 .
7 As 2a 10 S 2a 3.13 .
7 As 2a 11 S 2a 2.33 .
7 As 2a 12 S 2a 3.15 .
8 As 2a 9 S 2a 3.13 .
8 As 2a 10 S 2a 3.14 .
8 As 2a 11 S 2a 3.15 .
8 As 2a 12 S 2a 2.33 .
9 S 2a 10 S 2a 3.49 .
9 S 2a 11 S 2a 3.42 .
9 S 2a 12 S 2a 3.40 .
10 S 2a 11 S 2a 3.40 .
10 S 2a 12 S 2a 3.42 .
11 S 2a 12 S 2a 3.41 .
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-1226061
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