Material:

Y(CoS2)2

ID:

MMD-2063

Explore database:

Compounds with the same formula: Y(CoS2)2 (2 entries found)
Compounds with the same elements: Y-Co-S (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

tetragonal

Space group number

141

Hermann-Mauguin

I4_1/amd

Hall

I 4bw 2bw -1bw

Point group

4/mmm

Structure data:

Normalized formula

Y(CoS2)2

The number of formula units per unit cell

4

The total number of atoms per unit cell

28

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

7.0807

b (Å)

7.0807

c (Å)

10.3870

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

520.759

Density (g/cm3)

4.273

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-715.2 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: Y(CoS2)2

2 entries found

Compounds with the same elements: Y-Co-S

2 entries found

Binary compounds in Y-Co system

18 entries found

Binary compounds in Y-S system

No entries found

Binary compounds in Co-S system

12 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.98 μB/cell

Averaged magnetic moment

0.14 μB/atom

Magnetic polarization, Js = μ0Ms

0.09 T (= 71.6 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 Y 4b 0.000000 0.000000 0.500000 0.05 . .
2 Y 4b 0.500000 0.000000 0.250000 0.05 . .
3 Y 4b 0.500000 0.500000 0.000000 0.05 . .
4 Y 4b 0.000000 0.500000 0.750000 0.05 . .
5 Co 8c 0.000000 0.250000 0.125000 0.41 . .
6 Co 8c 0.750000 0.500000 0.375000 0.41 . .
7 Co 8c 0.250000 0.500000 0.375000 0.41 . .
8 Co 8c 0.000000 0.750000 0.125000 0.41 . .
9 Co 8c 0.500000 0.750000 0.625000 0.41 . .
10 Co 8c 0.250000 0.000000 0.875000 0.41 . .
11 Co 8c 0.750000 0.000000 0.875000 0.41 . .
12 Co 8c 0.500000 0.250000 0.625000 0.41 . .
13 S 16h 0.500000 0.290601 0.400500 -0.01 . .
14 S 16h 0.290601 0.500000 0.599500 -0.01 . .
15 S 16h 0.709399 0.500000 0.599500 -0.01 . .
16 S 16h 0.000000 0.709399 0.349500 -0.01 . .
17 S 16h 0.000000 0.290601 0.349500 -0.01 . .
18 S 16h 0.209399 0.500000 0.150500 -0.01 . .
19 S 16h 0.500000 0.709399 0.400500 -0.01 . .
20 S 16h 0.790601 0.500000 0.150500 -0.01 . .
21 S 16h 0.000000 0.790601 0.900500 -0.01 . .
22 S 16h 0.790601 0.000000 0.099500 -0.01 . .
23 S 16h 0.209399 0.000000 0.099500 -0.01 . .
24 S 16h 0.500000 0.209399 0.849500 -0.01 . .
25 S 16h 0.500000 0.790601 0.849500 -0.01 . .
26 S 16h 0.709399 0.000000 0.650500 -0.01 . .
27 S 16h 0.000000 0.209399 0.900500 -0.01 . .
28 S 16h 0.290601 0.000000 0.650500 -0.01 . .
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 Y 4b 2 Y 4b 4.39 .
1 Y 4b 3 Y 4b 7.21 .
1 Y 4b 4 Y 4b 4.39 .
1 Y 4b 5 Co 8c 4.28 .
1 Y 4b 6 Co 8c 4.17 .
1 Y 4b 7 Co 8c 4.17 .
1 Y 4b 8 Co 8c 4.28 .
1 Y 4b 9 Co 8c 4.17 .
1 Y 4b 10 Co 8c 4.28 .
1 Y 4b 11 Co 8c 4.28 .
1 Y 4b 12 Co 8c 4.17 .
1 Y 4b 13 S 16h 4.22 .
1 Y 4b 14 S 16h 4.22 .
1 Y 4b 15 S 16h 4.22 .
1 Y 4b 16 S 16h 2.58 .
1 Y 4b 17 S 16h 2.58 .
1 Y 4b 18 S 16h 5.28 .
1 Y 4b 19 S 16h 4.22 .
1 Y 4b 20 S 16h 5.28 .
1 Y 4b 21 S 16h 4.42 .
1 Y 4b 22 S 16h 4.42 .
1 Y 4b 23 S 16h 4.42 .
1 Y 4b 24 S 16h 5.28 .
1 Y 4b 25 S 16h 5.28 .
1 Y 4b 26 S 16h 2.58 .
1 Y 4b 27 S 16h 4.42 .
1 Y 4b 28 S 16h 2.58 .
2 Y 4b 3 Y 4b 4.39 .
2 Y 4b 4 Y 4b 7.21 .
2 Y 4b 5 Co 8c 4.17 .
2 Y 4b 6 Co 8c 4.17 .
2 Y 4b 7 Co 8c 4.17 .
2 Y 4b 8 Co 8c 4.17 .
2 Y 4b 9 Co 8c 4.28 .
2 Y 4b 10 Co 8c 4.28 .
2 Y 4b 11 Co 8c 4.28 .
2 Y 4b 12 Co 8c 4.28 .
2 Y 4b 13 S 16h 2.58 .
2 Y 4b 14 S 16h 5.28 .
2 Y 4b 15 S 16h 5.28 .
2 Y 4b 16 S 16h 4.22 .
2 Y 4b 17 S 16h 4.22 .
2 Y 4b 18 S 16h 4.22 .
2 Y 4b 19 S 16h 2.58 .
2 Y 4b 20 S 16h 4.22 .
2 Y 4b 21 S 16h 5.28 .
2 Y 4b 22 S 16h 2.58 .
2 Y 4b 23 S 16h 2.58 .
2 Y 4b 24 S 16h 4.42 .
2 Y 4b 25 S 16h 4.42 .
2 Y 4b 26 S 16h 4.42 .
2 Y 4b 27 S 16h 5.28 .
2 Y 4b 28 S 16h 4.42 .
3 Y 4b 4 Y 4b 4.39 .
3 Y 4b 5 Co 8c 4.17 .
3 Y 4b 6 Co 8c 4.28 .
3 Y 4b 7 Co 8c 4.28 .
3 Y 4b 8 Co 8c 4.17 .
3 Y 4b 9 Co 8c 4.28 .
3 Y 4b 10 Co 8c 4.17 .
3 Y 4b 11 Co 8c 4.17 .
3 Y 4b 12 Co 8c 4.28 .
3 Y 4b 13 S 16h 4.42 .
3 Y 4b 14 S 16h 4.42 .
3 Y 4b 15 S 16h 4.42 .
3 Y 4b 16 S 16h 5.28 .
3 Y 4b 17 S 16h 5.28 .
3 Y 4b 18 S 16h 2.58 .
3 Y 4b 19 S 16h 4.42 .
3 Y 4b 20 S 16h 2.58 .
3 Y 4b 21 S 16h 4.22 .
3 Y 4b 22 S 16h 4.22 .
3 Y 4b 23 S 16h 4.22 .
3 Y 4b 24 S 16h 2.58 .
3 Y 4b 25 S 16h 2.58 .
3 Y 4b 26 S 16h 5.28 .
3 Y 4b 27 S 16h 4.22 .
3 Y 4b 28 S 16h 5.28 .
4 Y 4b 5 Co 8c 4.28 .
4 Y 4b 6 Co 8c 4.28 .
4 Y 4b 7 Co 8c 4.28 .
4 Y 4b 8 Co 8c 4.28 .
4 Y 4b 9 Co 8c 4.17 .
4 Y 4b 10 Co 8c 4.17 .
4 Y 4b 11 Co 8c 4.17 .
4 Y 4b 12 Co 8c 4.17 .
4 Y 4b 13 S 16h 5.28 .
4 Y 4b 14 S 16h 2.58 .
4 Y 4b 15 S 16h 2.58 .
4 Y 4b 16 S 16h 4.42 .
4 Y 4b 17 S 16h 4.42 .
4 Y 4b 18 S 16h 4.42 .
4 Y 4b 19 S 16h 5.28 .
4 Y 4b 20 S 16h 4.42 .
4 Y 4b 21 S 16h 2.58 .
4 Y 4b 22 S 16h 5.28 .
4 Y 4b 23 S 16h 5.28 .
4 Y 4b 24 S 16h 4.22 .
4 Y 4b 25 S 16h 4.22 .
4 Y 4b 26 S 16h 4.22 .
4 Y 4b 27 S 16h 2.58 .
4 Y 4b 28 S 16h 4.22 .
5 Co 8c 6 Co 8c 3.61 .
5 Co 8c 7 Co 8c 3.61 .
5 Co 8c 8 Co 8c 3.54 .
5 Co 8c 9 Co 8c 7.21 .
5 Co 8c 10 Co 8c 3.61 .
5 Co 8c 11 Co 8c 3.61 .
5 Co 8c 12 Co 8c 6.29 .
5 Co 8c 13 S 16h 4.56 .
5 Co 8c 14 S 16h 5.63 .
5 Co 8c 15 S 16h 5.63 .
5 Co 8c 16 S 16h 4.00 .
5 Co 8c 17 S 16h 2.35 .
5 Co 8c 18 S 16h 2.32 .
5 Co 8c 19 S 16h 5.59 .
5 Co 8c 20 S 16h 2.32 .
5 Co 8c 21 S 16h 4.00 .
5 Co 8c 22 S 16h 2.32 .
5 Co 8c 23 S 16h 2.32 .
5 Co 8c 24 S 16h 4.56 .
5 Co 8c 25 S 16h 5.59 .
5 Co 8c 26 S 16h 5.63 .
5 Co 8c 27 S 16h 2.35 .
5 Co 8c 28 S 16h 5.63 .
6 Co 8c 7 Co 8c 3.54 .
6 Co 8c 8 Co 8c 3.61 .
6 Co 8c 9 Co 8c 3.61 .
6 Co 8c 10 Co 8c 7.21 .
6 Co 8c 11 Co 8c 6.29 .
6 Co 8c 12 Co 8c 3.61 .
6 Co 8c 13 S 16h 2.32 .
6 Co 8c 14 S 16h 4.00 .
6 Co 8c 15 S 16h 2.35 .
6 Co 8c 16 S 16h 2.32 .
6 Co 8c 17 S 16h 2.32 .
6 Co 8c 18 S 16h 4.00 .
6 Co 8c 19 S 16h 2.32 .
6 Co 8c 20 S 16h 2.35 .
6 Co 8c 21 S 16h 5.63 .
6 Co 8c 22 S 16h 4.56 .
6 Co 8c 23 S 16h 5.59 .
6 Co 8c 24 S 16h 5.63 .
6 Co 8c 25 S 16h 5.63 .
6 Co 8c 26 S 16h 4.56 .
6 Co 8c 27 S 16h 5.63 .
6 Co 8c 28 S 16h 5.59 .
7 Co 8c 8 Co 8c 3.61 .
7 Co 8c 9 Co 8c 3.61 .
7 Co 8c 10 Co 8c 6.29 .
7 Co 8c 11 Co 8c 7.21 .
7 Co 8c 12 Co 8c 3.61 .
7 Co 8c 13 S 16h 2.32 .
7 Co 8c 14 S 16h 2.35 .
7 Co 8c 15 S 16h 4.00 .
7 Co 8c 16 S 16h 2.32 .
7 Co 8c 17 S 16h 2.32 .
7 Co 8c 18 S 16h 2.35 .
7 Co 8c 19 S 16h 2.32 .
7 Co 8c 20 S 16h 4.00 .
7 Co 8c 21 S 16h 5.63 .
7 Co 8c 22 S 16h 5.59 .
7 Co 8c 23 S 16h 4.56 .
7 Co 8c 24 S 16h 5.63 .
7 Co 8c 25 S 16h 5.63 .
7 Co 8c 26 S 16h 5.59 .
7 Co 8c 27 S 16h 5.63 .
7 Co 8c 28 S 16h 4.56 .
8 Co 8c 9 Co 8c 6.29 .
8 Co 8c 10 Co 8c 3.61 .
8 Co 8c 11 Co 8c 3.61 .
8 Co 8c 12 Co 8c 7.21 .
8 Co 8c 13 S 16h 5.59 .
8 Co 8c 14 S 16h 5.63 .
8 Co 8c 15 S 16h 5.63 .
8 Co 8c 16 S 16h 2.35 .
8 Co 8c 17 S 16h 4.00 .
8 Co 8c 18 S 16h 2.32 .
8 Co 8c 19 S 16h 4.56 .
8 Co 8c 20 S 16h 2.32 .
8 Co 8c 21 S 16h 2.35 .
8 Co 8c 22 S 16h 2.32 .
8 Co 8c 23 S 16h 2.32 .
8 Co 8c 24 S 16h 5.59 .
8 Co 8c 25 S 16h 4.56 .
8 Co 8c 26 S 16h 5.63 .
8 Co 8c 27 S 16h 4.00 .
8 Co 8c 28 S 16h 5.63 .
9 Co 8c 10 Co 8c 3.61 .
9 Co 8c 11 Co 8c 3.61 .
9 Co 8c 12 Co 8c 3.54 .
9 Co 8c 13 S 16h 4.00 .
9 Co 8c 14 S 16h 2.32 .
9 Co 8c 15 S 16h 2.32 .
9 Co 8c 16 S 16h 4.56 .
9 Co 8c 17 S 16h 5.59 .
9 Co 8c 18 S 16h 5.63 .
9 Co 8c 19 S 16h 2.35 .
9 Co 8c 20 S 16h 5.63 .
9 Co 8c 21 S 16h 4.56 .
9 Co 8c 22 S 16h 5.63 .
9 Co 8c 23 S 16h 5.63 .
9 Co 8c 24 S 16h 4.00 .
9 Co 8c 25 S 16h 2.35 .
9 Co 8c 26 S 16h 2.32 .
9 Co 8c 27 S 16h 5.59 .
9 Co 8c 28 S 16h 2.32 .
10 Co 8c 11 Co 8c 3.54 .
10 Co 8c 12 Co 8c 3.61 .
10 Co 8c 13 S 16h 5.63 .
10 Co 8c 14 S 16h 4.56 .
10 Co 8c 15 S 16h 5.59 .
10 Co 8c 16 S 16h 5.63 .
10 Co 8c 17 S 16h 5.63 .
10 Co 8c 18 S 16h 4.56 .
10 Co 8c 19 S 16h 5.63 .
10 Co 8c 20 S 16h 5.59 .
10 Co 8c 21 S 16h 2.32 .
10 Co 8c 22 S 16h 4.00 .
10 Co 8c 23 S 16h 2.35 .
10 Co 8c 24 S 16h 2.32 .
10 Co 8c 25 S 16h 2.32 .
10 Co 8c 26 S 16h 4.00 .
10 Co 8c 27 S 16h 2.32 .
10 Co 8c 28 S 16h 2.35 .
11 Co 8c 12 Co 8c 3.61 .
11 Co 8c 13 S 16h 5.63 .
11 Co 8c 14 S 16h 5.59 .
11 Co 8c 15 S 16h 4.56 .
11 Co 8c 16 S 16h 5.63 .
11 Co 8c 17 S 16h 5.63 .
11 Co 8c 18 S 16h 5.59 .
11 Co 8c 19 S 16h 5.63 .
11 Co 8c 20 S 16h 4.56 .
11 Co 8c 21 S 16h 2.32 .
11 Co 8c 22 S 16h 2.35 .
11 Co 8c 23 S 16h 4.00 .
11 Co 8c 24 S 16h 2.32 .
11 Co 8c 25 S 16h 2.32 .
11 Co 8c 26 S 16h 2.35 .
11 Co 8c 27 S 16h 2.32 .
11 Co 8c 28 S 16h 4.00 .
12 Co 8c 13 S 16h 2.35 .
12 Co 8c 14 S 16h 2.32 .
12 Co 8c 15 S 16h 2.32 .
12 Co 8c 16 S 16h 5.59 .
12 Co 8c 17 S 16h 4.56 .
12 Co 8c 18 S 16h 5.63 .
12 Co 8c 19 S 16h 4.00 .
12 Co 8c 20 S 16h 5.63 .
12 Co 8c 21 S 16h 5.59 .
12 Co 8c 22 S 16h 5.63 .
12 Co 8c 23 S 16h 5.63 .
12 Co 8c 24 S 16h 2.35 .
12 Co 8c 25 S 16h 4.00 .
12 Co 8c 26 S 16h 2.32 .
12 Co 8c 27 S 16h 4.56 .
12 Co 8c 28 S 16h 2.32 .
13 S 16h 14 S 16h 2.94 .
13 S 16h 15 S 16h 2.94 .
13 S 16h 16 S 16h 4.65 .
13 S 16h 17 S 16h 3.58 .
13 S 16h 18 S 16h 3.63 .
13 S 16h 19 S 16h 2.97 .
13 S 16h 20 S 16h 3.63 .
13 S 16h 21 S 16h 7.21 .
13 S 16h 22 S 16h 4.27 .
13 S 16h 23 S 16h 4.27 .
13 S 16h 24 S 16h 4.70 .
13 S 16h 25 S 16h 5.86 .
13 S 16h 26 S 16h 3.63 .
13 S 16h 27 S 16h 6.31 .
13 S 16h 28 S 16h 3.63 .
14 S 16h 15 S 16h 2.97 .
14 S 16h 16 S 16h 3.63 .
14 S 16h 17 S 16h 3.63 .
14 S 16h 18 S 16h 4.70 .
14 S 16h 19 S 16h 2.94 .
14 S 16h 20 S 16h 5.86 .
14 S 16h 21 S 16h 4.27 .
14 S 16h 22 S 16h 7.21 .
14 S 16h 23 S 16h 6.31 .
14 S 16h 24 S 16h 3.63 .
14 S 16h 25 S 16h 3.63 .
14 S 16h 26 S 16h 4.65 .
14 S 16h 27 S 16h 4.27 .
14 S 16h 28 S 16h 3.58 .
15 S 16h 16 S 16h 3.63 .
15 S 16h 17 S 16h 3.63 .
15 S 16h 18 S 16h 5.86 .
15 S 16h 19 S 16h 2.94 .
15 S 16h 20 S 16h 4.70 .
15 S 16h 21 S 16h 4.27 .
15 S 16h 22 S 16h 6.31 .
15 S 16h 23 S 16h 7.21 .
15 S 16h 24 S 16h 3.63 .
15 S 16h 25 S 16h 3.63 .
15 S 16h 26 S 16h 3.58 .
15 S 16h 27 S 16h 4.27 .
15 S 16h 28 S 16h 4.65 .
16 S 16h 17 S 16h 2.97 .
16 S 16h 18 S 16h 2.94 .
16 S 16h 19 S 16h 3.58 .
16 S 16h 20 S 16h 2.94 .
16 S 16h 21 S 16h 4.70 .
16 S 16h 22 S 16h 3.63 .
16 S 16h 23 S 16h 3.63 .
16 S 16h 24 S 16h 7.21 .
16 S 16h 25 S 16h 6.31 .
16 S 16h 26 S 16h 4.27 .
16 S 16h 27 S 16h 5.86 .
16 S 16h 28 S 16h 4.27 .
17 S 16h 18 S 16h 2.94 .
17 S 16h 19 S 16h 4.65 .
17 S 16h 20 S 16h 2.94 .
17 S 16h 21 S 16h 5.86 .
17 S 16h 22 S 16h 3.63 .
17 S 16h 23 S 16h 3.63 .
17 S 16h 24 S 16h 6.31 .
17 S 16h 25 S 16h 7.21 .
17 S 16h 26 S 16h 4.27 .
17 S 16h 27 S 16h 4.70 .
17 S 16h 28 S 16h 4.27 .
18 S 16h 19 S 16h 3.63 .
18 S 16h 20 S 16h 2.97 .
18 S 16h 21 S 16h 3.63 .
18 S 16h 22 S 16h 4.65 .
18 S 16h 23 S 16h 3.58 .
18 S 16h 24 S 16h 4.27 .
18 S 16h 25 S 16h 4.27 .
18 S 16h 26 S 16h 7.21 .
18 S 16h 27 S 16h 3.63 .
18 S 16h 28 S 16h 6.31 .
19 S 16h 20 S 16h 3.63 .
19 S 16h 21 S 16h 6.31 .
19 S 16h 22 S 16h 4.27 .
19 S 16h 23 S 16h 4.27 .
19 S 16h 24 S 16h 5.86 .
19 S 16h 25 S 16h 4.70 .
19 S 16h 26 S 16h 3.63 .
19 S 16h 27 S 16h 7.21 .
19 S 16h 28 S 16h 3.63 .
20 S 16h 21 S 16h 3.63 .
20 S 16h 22 S 16h 3.58 .
20 S 16h 23 S 16h 4.65 .
20 S 16h 24 S 16h 4.27 .
20 S 16h 25 S 16h 4.27 .
20 S 16h 26 S 16h 6.31 .
20 S 16h 27 S 16h 3.63 .
20 S 16h 28 S 16h 7.21 .
21 S 16h 22 S 16h 2.94 .
21 S 16h 23 S 16h 2.94 .
21 S 16h 24 S 16h 4.65 .
21 S 16h 25 S 16h 3.58 .
21 S 16h 26 S 16h 3.63 .
21 S 16h 27 S 16h 2.97 .
21 S 16h 28 S 16h 3.63 .
22 S 16h 23 S 16h 2.97 .
22 S 16h 24 S 16h 3.63 .
22 S 16h 25 S 16h 3.63 .
22 S 16h 26 S 16h 4.70 .
22 S 16h 27 S 16h 2.94 .
22 S 16h 28 S 16h 5.86 .
23 S 16h 24 S 16h 3.63 .
23 S 16h 25 S 16h 3.63 .
23 S 16h 26 S 16h 5.86 .
23 S 16h 27 S 16h 2.94 .
23 S 16h 28 S 16h 4.70 .
24 S 16h 25 S 16h 2.97 .
24 S 16h 26 S 16h 2.94 .
24 S 16h 27 S 16h 3.58 .
24 S 16h 28 S 16h 2.94 .
25 S 16h 26 S 16h 2.94 .
25 S 16h 27 S 16h 4.65 .
25 S 16h 28 S 16h 2.94 .
26 S 16h 27 S 16h 3.63 .
26 S 16h 28 S 16h 2.97 .
27 S 16h 28 S 16h 3.63 .
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: mvc-16744
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