Material:

CoNi(PS3)2

ID:

MMD-3551

Explore database:

Compounds with the same formula: CoNi(PS3)2 (1 entry found)
Compounds with the same elements: Co-Ni-P-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

5

Hermann-Mauguin

C2

Hall

C 2y

Point group

2

Structure data:

Normalized formula

CoNi(PS3)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

5.7983

b (Å)

10.0420

c (Å)

6.7065

α (deg.)

90.000

β (deg.)

106.739

γ (deg.)

90.000

Volume (Å3)

373.952

Density (g/cm3)

3.303

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-230.6 meV/atom

Formation energy above hull

Phase diagram:


Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: CoNi(PS3)2

1 entry found

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

1 entry found

Ternary compounds in Co-Ni-P system

4 entries found

Ternary compounds in Co-Ni-S system

9 entries found

Ternary compounds in Co-P-S system

3 entries found

Ternary compounds in Ni-P-S system

3 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.00 μB/cell

Averaged magnetic moment

0.10 μB/atom

Magnetic polarization, Js = μ0Ms

0.06 T (= 47.7 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 0.500000 0.166744 -0.000000 -0.48 . .
2 Co 2a 0.000000 0.666744 0.000000 -0.48 . .
3 Ni 2a 0.500000 0.832657 -0.000000 1.08 . .
4 Ni 2a 0.000000 0.332657 0.000000 1.08 . .
5 P 4c 0.057425 0.000050 0.169853 -0.00 . .
6 P 4c 0.942575 0.000050 0.830147 -0.00 . .
7 P 4c 0.557425 0.500050 0.169853 -0.00 . .
8 P 4c 0.442575 0.500050 0.830147 -0.00 . .
9 S 4c 0.242068 0.821881 0.228431 0.04 . .
10 S 4c 0.261521 0.171848 0.228016 0.04 . .
11 S 4c 0.738479 0.171848 0.771984 0.04 . .
12 S 4c 0.757932 0.821881 0.771569 0.04 . .
13 S 4c 0.726135 0.006521 0.228016 0.04 . .
14 S 4c 0.273865 0.006521 0.771984 0.04 . .
15 S 4c 0.742068 0.321881 0.228431 0.04 . .
16 S 4c 0.761521 0.671848 0.228016 0.04 . .
17 S 4c 0.238479 0.671848 0.771984 0.04 . .
18 S 4c 0.257932 0.321881 0.771569 0.04 . .
19 S 4c 0.226135 0.506521 0.228016 0.04 . .
20 S 4c 0.773865 0.506521 0.771984 0.04 . .
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 5.80 .
1 Co 2a 3 Ni 2a 3.35 .
1 Co 2a 4 Ni 2a 3.34 .
1 Co 2a 5 P 4c 3.52 .
1 Co 2a 6 P 4c 3.52 .
1 Co 2a 7 P 4c 3.52 .
1 Co 2a 8 P 4c 3.52 .
1 Co 2a 9 S 4c 4.23 .
1 Co 2a 10 S 4c 2.34 .
1 Co 2a 11 S 4c 2.34 .
1 Co 2a 12 S 4c 4.23 .
1 Co 2a 13 S 4c 2.34 .
1 Co 2a 14 S 4c 2.34 .
1 Co 2a 15 S 4c 2.35 .
1 Co 2a 16 S 4c 5.29 .
1 Co 2a 17 S 4c 5.29 .
1 Co 2a 18 S 4c 2.35 .
1 Co 2a 19 S 4c 4.23 .
1 Co 2a 20 S 4c 4.23 .
2 Co 2a 3 Ni 2a 3.34 .
2 Co 2a 4 Ni 2a 3.35 .
2 Co 2a 5 P 4c 3.52 .
2 Co 2a 6 P 4c 3.52 .
2 Co 2a 7 P 4c 3.52 .
2 Co 2a 8 P 4c 3.52 .
2 Co 2a 9 S 4c 2.35 .
2 Co 2a 10 S 4c 5.29 .
2 Co 2a 11 S 4c 5.29 .
2 Co 2a 12 S 4c 2.35 .
2 Co 2a 13 S 4c 4.23 .
2 Co 2a 14 S 4c 4.23 .
2 Co 2a 15 S 4c 4.23 .
2 Co 2a 16 S 4c 2.34 .
2 Co 2a 17 S 4c 2.34 .
2 Co 2a 18 S 4c 4.23 .
2 Co 2a 19 S 4c 2.34 .
2 Co 2a 20 S 4c 2.34 .
3 Ni 2a 4 Ni 2a 5.80 .
3 Ni 2a 5 P 4c 3.52 .
3 Ni 2a 6 P 4c 3.52 .
3 Ni 2a 7 P 4c 3.51 .
3 Ni 2a 8 P 4c 3.51 .
3 Ni 2a 9 S 4c 2.43 .
3 Ni 2a 10 S 4c 4.13 .
3 Ni 2a 11 S 4c 4.13 .
3 Ni 2a 12 S 4c 2.43 .
3 Ni 2a 13 S 4c 2.44 .
3 Ni 2a 14 S 4c 2.44 .
3 Ni 2a 15 S 4c 5.22 .
3 Ni 2a 16 S 4c 2.43 .
3 Ni 2a 17 S 4c 2.43 .
3 Ni 2a 18 S 4c 5.22 .
3 Ni 2a 19 S 4c 4.12 .
3 Ni 2a 20 S 4c 4.12 .
4 Ni 2a 5 P 4c 3.51 .
4 Ni 2a 6 P 4c 3.51 .
4 Ni 2a 7 P 4c 3.52 .
4 Ni 2a 8 P 4c 3.52 .
4 Ni 2a 9 S 4c 5.22 .
4 Ni 2a 10 S 4c 2.43 .
4 Ni 2a 11 S 4c 2.43 .
4 Ni 2a 12 S 4c 5.22 .
4 Ni 2a 13 S 4c 4.12 .
4 Ni 2a 14 S 4c 4.12 .
4 Ni 2a 15 S 4c 2.43 .
4 Ni 2a 16 S 4c 4.13 .
4 Ni 2a 17 S 4c 4.13 .
4 Ni 2a 18 S 4c 2.43 .
4 Ni 2a 19 S 4c 2.44 .
4 Ni 2a 20 S 4c 2.44 .
5 P 4c 6 P 4c 2.18 .
5 P 4c 7 P 4c 5.80 .
5 P 4c 8 P 4c 6.19 .
5 P 4c 9 S 4c 2.06 .
5 P 4c 10 S 4c 2.06 .
5 P 4c 11 S 4c 3.27 .
5 P 4c 12 S 4c 3.27 .
5 P 4c 13 S 4c 2.07 .
5 P 4c 14 S 4c 3.26 .
5 P 4c 15 S 4c 3.79 .
5 P 4c 16 S 4c 3.79 .
5 P 4c 17 S 4c 4.55 .
5 P 4c 18 S 4c 4.55 .
5 P 4c 19 S 4c 5.04 .
5 P 4c 20 S 4c 5.64 .
6 P 4c 7 P 4c 6.19 .
6 P 4c 8 P 4c 5.80 .
6 P 4c 9 S 4c 3.27 .
6 P 4c 10 S 4c 3.27 .
6 P 4c 11 S 4c 2.06 .
6 P 4c 12 S 4c 2.06 .
6 P 4c 13 S 4c 3.26 .
6 P 4c 14 S 4c 2.07 .
6 P 4c 15 S 4c 4.55 .
6 P 4c 16 S 4c 4.55 .
6 P 4c 17 S 4c 3.79 .
6 P 4c 18 S 4c 3.79 .
6 P 4c 19 S 4c 5.64 .
6 P 4c 20 S 4c 5.04 .
7 P 4c 8 P 4c 2.18 .
7 P 4c 9 S 4c 3.79 .
7 P 4c 10 S 4c 3.79 .
7 P 4c 11 S 4c 4.55 .
7 P 4c 12 S 4c 4.55 .
7 P 4c 13 S 4c 5.04 .
7 P 4c 14 S 4c 5.64 .
7 P 4c 15 S 4c 2.06 .
7 P 4c 16 S 4c 2.06 .
7 P 4c 17 S 4c 3.27 .
7 P 4c 18 S 4c 3.27 .
7 P 4c 19 S 4c 2.07 .
7 P 4c 20 S 4c 3.26 .
8 P 4c 9 S 4c 4.55 .
8 P 4c 10 S 4c 4.55 .
8 P 4c 11 S 4c 3.79 .
8 P 4c 12 S 4c 3.79 .
8 P 4c 13 S 4c 5.64 .
8 P 4c 14 S 4c 5.04 .
8 P 4c 15 S 4c 3.27 .
8 P 4c 16 S 4c 3.27 .
8 P 4c 17 S 4c 2.06 .
8 P 4c 18 S 4c 2.06 .
8 P 4c 19 S 4c 3.26 .
8 P 4c 20 S 4c 2.07 .
9 S 4c 10 S 4c 3.52 .
9 S 4c 11 S 4c 5.01 .
9 S 4c 12 S 4c 3.51 .
9 S 4c 13 S 4c 3.36 .
9 S 4c 14 S 4c 3.63 .
9 S 4c 15 S 4c 5.80 .
9 S 4c 16 S 4c 3.17 .
9 S 4c 17 S 4c 3.41 .
9 S 4c 18 S 4c 5.90 .
9 S 4c 19 S 4c 3.17 .
9 S 4c 20 S 4c 4.69 .
10 S 4c 11 S 4c 3.63 .
10 S 4c 12 S 4c 5.01 .
10 S 4c 13 S 4c 3.16 .
10 S 4c 14 S 4c 3.50 .
10 S 4c 15 S 4c 3.17 .
10 S 4c 16 S 4c 5.80 .
10 S 4c 17 S 4c 5.86 .
10 S 4c 18 S 4c 3.41 .
10 S 4c 19 S 4c 3.37 .
10 S 4c 20 S 4c 4.86 .
11 S 4c 12 S 4c 3.52 .
11 S 4c 13 S 4c 3.50 .
11 S 4c 14 S 4c 3.16 .
11 S 4c 15 S 4c 3.41 .
11 S 4c 16 S 4c 5.86 .
11 S 4c 17 S 4c 5.80 .
11 S 4c 18 S 4c 3.17 .
11 S 4c 19 S 4c 4.86 .
11 S 4c 20 S 4c 3.37 .
12 S 4c 13 S 4c 3.63 .
12 S 4c 14 S 4c 3.36 .
12 S 4c 15 S 4c 5.90 .
12 S 4c 16 S 4c 3.41 .
12 S 4c 17 S 4c 3.17 .
12 S 4c 18 S 4c 5.80 .
12 S 4c 19 S 4c 4.69 .
12 S 4c 20 S 4c 3.17 .
13 S 4c 14 S 4c 3.41 .
13 S 4c 15 S 4c 3.17 .
13 S 4c 16 S 4c 3.37 .
13 S 4c 17 S 4c 4.86 .
13 S 4c 18 S 4c 4.69 .
13 S 4c 19 S 4c 5.80 .
13 S 4c 20 S 4c 5.93 .
14 S 4c 15 S 4c 4.69 .
14 S 4c 16 S 4c 4.86 .
14 S 4c 17 S 4c 3.37 .
14 S 4c 18 S 4c 3.17 .
14 S 4c 19 S 4c 5.93 .
14 S 4c 20 S 4c 5.80 .
15 S 4c 16 S 4c 3.52 .
15 S 4c 17 S 4c 5.01 .
15 S 4c 18 S 4c 3.51 .
15 S 4c 19 S 4c 3.36 .
15 S 4c 20 S 4c 3.63 .
16 S 4c 17 S 4c 3.63 .
16 S 4c 18 S 4c 5.01 .
16 S 4c 19 S 4c 3.16 .
16 S 4c 20 S 4c 3.50 .
17 S 4c 18 S 4c 3.52 .
17 S 4c 19 S 4c 3.50 .
17 S 4c 20 S 4c 3.16 .
18 S 4c 19 S 4c 3.63 .
18 S 4c 20 S 4c 3.36 .
19 S 4c 20 S 4c 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-1226098
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