Material:

Y(CoS2)2

ID:

MMD-2064

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

orthorhombic

Space group number

74

Hermann-Mauguin

Imma

Hall

-I 2b 2

Point group

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

5

Structure search

MP

Lattice parameters:

a (Å)

6.8862

b (Å)

7.5836

c (Å)

9.7340

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

508.332

Density (g/cm3)

4.378

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-849.2 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

4.00 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 4a 0.000000 0.500000 0.000000 0.03 . .
2 Y 4a 0.000000 0.000000 0.000000 0.03 . .
3 Y 4a 0.500000 0.000000 0.500000 0.03 . .
4 Y 4a 0.500000 0.500000 0.500000 0.03 . .
5 Co 4c 0.250000 0.250000 0.250000 -0.05 . .
6 Co 4c 0.000000 0.000000 0.500000 0.88 . .
7 Co 4c 0.750000 0.250000 0.250000 -0.05 . .
8 Co 4c 0.500000 0.000000 0.000000 0.88 . .
9 Co 4b 0.750000 0.750000 0.750000 -0.05 . .
10 Co 4b 0.500000 0.500000 0.000000 0.88 . .
11 Co 4b 0.250000 0.750000 0.750000 -0.05 . .
12 Co 4b 0.000000 0.500000 0.500000 0.88 . .
13 S 8h 0.500000 0.952339 0.772524 -0.01 . .
14 S 8h 0.720827 0.750000 0.990173 0.04 . .
15 S 8h 0.000000 0.047661 0.272524 -0.01 . .
16 S 8h 0.720827 0.250000 0.009827 0.04 . .
17 S 8h 0.000000 0.952339 0.727476 -0.01 . .
18 S 8h 0.279173 0.250000 0.009827 0.04 . .
19 S 8h 0.279173 0.750000 0.990173 0.04 . .
20 S 8h 0.500000 0.047661 0.227476 -0.01 . .
21 S 8i 0.000000 0.452339 0.272524 -0.01 . .
22 S 8i 0.220827 0.250000 0.490173 0.04 . .
23 S 8i 0.500000 0.547661 0.772524 -0.01 . .
24 S 8i 0.220827 0.750000 0.509827 0.04 . .
25 S 8i 0.500000 0.452339 0.227476 -0.01 . .
26 S 8i 0.779173 0.750000 0.509827 0.04 . .
27 S 8i 0.779173 0.250000 0.490173 0.04 . .
28 S 8i 0.000000 0.547661 0.727476 -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 4a 2 Y 4a 3.79 .
1 Y 4a 3 Y 4a 7.07 .
1 Y 4a 4 Y 4a 5.96 .
1 Y 4a 5 Co 4c 3.53 .
1 Y 4a 6 Co 4c 6.17 .
1 Y 4a 7 Co 4c 3.53 .
1 Y 4a 8 Co 4c 5.12 .
1 Y 4a 9 Co 4b 3.53 .
1 Y 4a 10 Co 4b 3.44 .
1 Y 4a 11 Co 4b 3.53 .
1 Y 4a 12 Co 4b 4.87 .
1 Y 4a 13 S 8h 5.34 .
1 Y 4a 14 S 8h 2.70 .
1 Y 4a 15 S 8h 4.34 .
1 Y 4a 16 S 8h 2.70 .
1 Y 4a 17 S 8h 4.34 .
1 Y 4a 18 S 8h 2.70 .
1 Y 4a 19 S 8h 2.70 .
1 Y 4a 20 S 8h 5.34 .
1 Y 4a 21 S 8i 2.68 .
1 Y 4a 22 S 8i 5.35 .
1 Y 4a 23 S 8i 4.11 .
1 Y 4a 24 S 8i 5.35 .
1 Y 4a 25 S 8i 4.11 .
1 Y 4a 26 S 8i 5.35 .
1 Y 4a 27 S 8i 5.35 .
1 Y 4a 28 S 8i 2.68 .
2 Y 4a 3 Y 4a 5.96 .
2 Y 4a 4 Y 4a 7.07 .
2 Y 4a 5 Co 4c 3.53 .
2 Y 4a 6 Co 4c 4.87 .
2 Y 4a 7 Co 4c 3.53 .
2 Y 4a 8 Co 4c 3.44 .
2 Y 4a 9 Co 4b 3.53 .
2 Y 4a 10 Co 4b 5.12 .
2 Y 4a 11 Co 4b 3.53 .
2 Y 4a 12 Co 4b 6.17 .
2 Y 4a 13 S 8h 4.11 .
2 Y 4a 14 S 8h 2.70 .
2 Y 4a 15 S 8h 2.68 .
2 Y 4a 16 S 8h 2.70 .
2 Y 4a 17 S 8h 2.68 .
2 Y 4a 18 S 8h 2.70 .
2 Y 4a 19 S 8h 2.70 .
2 Y 4a 20 S 8h 4.11 .
2 Y 4a 21 S 8i 4.34 .
2 Y 4a 22 S 8i 5.35 .
2 Y 4a 23 S 8i 5.34 .
2 Y 4a 24 S 8i 5.35 .
2 Y 4a 25 S 8i 5.34 .
2 Y 4a 26 S 8i 5.35 .
2 Y 4a 27 S 8i 5.35 .
2 Y 4a 28 S 8i 4.34 .
3 Y 4a 4 Y 4a 3.79 .
3 Y 4a 5 Co 4c 3.53 .
3 Y 4a 6 Co 4c 3.44 .
3 Y 4a 7 Co 4c 3.53 .
3 Y 4a 8 Co 4c 4.87 .
3 Y 4a 9 Co 4b 3.53 .
3 Y 4a 10 Co 4b 6.17 .
3 Y 4a 11 Co 4b 3.53 .
3 Y 4a 12 Co 4b 5.12 .
3 Y 4a 13 S 8h 2.68 .
3 Y 4a 14 S 8h 5.35 .
3 Y 4a 15 S 8h 4.11 .
3 Y 4a 16 S 8h 5.35 .
3 Y 4a 17 S 8h 4.11 .
3 Y 4a 18 S 8h 5.35 .
3 Y 4a 19 S 8h 5.35 .
3 Y 4a 20 S 8h 2.68 .
3 Y 4a 21 S 8i 5.34 .
3 Y 4a 22 S 8i 2.70 .
3 Y 4a 23 S 8i 4.34 .
3 Y 4a 24 S 8i 2.70 .
3 Y 4a 25 S 8i 4.34 .
3 Y 4a 26 S 8i 2.70 .
3 Y 4a 27 S 8i 2.70 .
3 Y 4a 28 S 8i 5.34 .
4 Y 4a 5 Co 4c 3.53 .
4 Y 4a 6 Co 4c 5.12 .
4 Y 4a 7 Co 4c 3.53 .
4 Y 4a 8 Co 4c 6.17 .
4 Y 4a 9 Co 4b 3.53 .
4 Y 4a 10 Co 4b 4.87 .
4 Y 4a 11 Co 4b 3.53 .
4 Y 4a 12 Co 4b 3.44 .
4 Y 4a 13 S 8h 4.34 .
4 Y 4a 14 S 8h 5.35 .
4 Y 4a 15 S 8h 5.34 .
4 Y 4a 16 S 8h 5.35 .
4 Y 4a 17 S 8h 5.34 .
4 Y 4a 18 S 8h 5.35 .
4 Y 4a 19 S 8h 5.35 .
4 Y 4a 20 S 8h 4.34 .
4 Y 4a 21 S 8i 4.11 .
4 Y 4a 22 S 8i 2.70 .
4 Y 4a 23 S 8i 2.68 .
4 Y 4a 24 S 8i 2.70 .
4 Y 4a 25 S 8i 2.68 .
4 Y 4a 26 S 8i 2.70 .
4 Y 4a 27 S 8i 2.70 .
4 Y 4a 28 S 8i 4.11 .
5 Co 4c 6 Co 4c 3.53 .
5 Co 4c 7 Co 4c 3.44 .
5 Co 4c 8 Co 4c 3.53 .
5 Co 4c 9 Co 4b 7.07 .
5 Co 4c 10 Co 4b 3.53 .
5 Co 4c 11 Co 4b 6.17 .
5 Co 4c 12 Co 4b 3.53 .
5 Co 4c 13 S 8h 5.45 .
5 Co 4c 14 S 8h 5.59 .
5 Co 4c 15 S 8h 2.32 .
5 Co 4c 16 S 8h 4.00 .
5 Co 4c 17 S 8h 5.45 .
5 Co 4c 18 S 8h 2.35 .
5 Co 4c 19 S 8h 4.56 .
5 Co 4c 20 S 8h 2.32 .
5 Co 4c 21 S 8i 2.32 .
5 Co 4c 22 S 8i 2.35 .
5 Co 4c 23 S 8i 5.45 .
5 Co 4c 24 S 8i 4.56 .
5 Co 4c 25 S 8i 2.32 .
5 Co 4c 26 S 8i 5.59 .
5 Co 4c 27 S 8i 4.00 .
5 Co 4c 28 S 8i 5.45 .
6 Co 4c 7 Co 4c 3.53 .
6 Co 4c 8 Co 4c 5.96 .
6 Co 4c 9 Co 4b 3.53 .
6 Co 4c 10 Co 4b 7.07 .
6 Co 4c 11 Co 4b 3.53 .
6 Co 4c 12 Co 4b 3.79 .
6 Co 4c 13 S 8h 4.36 .
6 Co 4c 14 S 8h 5.48 .
6 Co 4c 15 S 8h 2.24 .
6 Co 4c 16 S 8h 5.48 .
6 Co 4c 17 S 8h 2.24 .
6 Co 4c 18 S 8h 5.48 .
6 Co 4c 19 S 8h 5.48 .
6 Co 4c 20 S 8h 4.36 .
6 Co 4c 21 S 8i 4.08 .
6 Co 4c 22 S 8i 2.43 .
6 Co 4c 23 S 8i 5.54 .
6 Co 4c 24 S 8i 2.43 .
6 Co 4c 25 S 8i 5.54 .
6 Co 4c 26 S 8i 2.43 .
6 Co 4c 27 S 8i 2.43 .
6 Co 4c 28 S 8i 4.08 .
7 Co 4c 8 Co 4c 3.53 .
7 Co 4c 9 Co 4b 6.17 .
7 Co 4c 10 Co 4b 3.53 .
7 Co 4c 11 Co 4b 7.07 .
7 Co 4c 12 Co 4b 3.53 .
7 Co 4c 13 S 8h 5.45 .
7 Co 4c 14 S 8h 4.56 .
7 Co 4c 15 S 8h 2.32 .
7 Co 4c 16 S 8h 2.35 .
7 Co 4c 17 S 8h 5.45 .
7 Co 4c 18 S 8h 4.00 .
7 Co 4c 19 S 8h 5.59 .
7 Co 4c 20 S 8h 2.32 .
7 Co 4c 21 S 8i 2.32 .
7 Co 4c 22 S 8i 4.00 .
7 Co 4c 23 S 8i 5.45 .
7 Co 4c 24 S 8i 5.59 .
7 Co 4c 25 S 8i 2.32 .
7 Co 4c 26 S 8i 4.56 .
7 Co 4c 27 S 8i 2.35 .
7 Co 4c 28 S 8i 5.45 .
8 Co 4c 9 Co 4b 3.53 .
8 Co 4c 10 Co 4b 3.79 .
8 Co 4c 11 Co 4b 3.53 .
8 Co 4c 12 Co 4b 7.07 .
8 Co 4c 13 S 8h 2.24 .
8 Co 4c 14 S 8h 2.43 .
8 Co 4c 15 S 8h 4.36 .
8 Co 4c 16 S 8h 2.43 .
8 Co 4c 17 S 8h 4.36 .
8 Co 4c 18 S 8h 2.43 .
8 Co 4c 19 S 8h 2.43 .
8 Co 4c 20 S 8h 2.24 .
8 Co 4c 21 S 8i 5.54 .
8 Co 4c 22 S 8i 5.48 .
8 Co 4c 23 S 8i 4.08 .
8 Co 4c 24 S 8i 5.48 .
8 Co 4c 25 S 8i 4.08 .
8 Co 4c 26 S 8i 5.48 .
8 Co 4c 27 S 8i 5.48 .
8 Co 4c 28 S 8i 5.54 .
9 Co 4b 10 Co 4b 3.53 .
9 Co 4b 11 Co 4b 3.44 .
9 Co 4b 12 Co 4b 3.53 .
9 Co 4b 13 S 8h 2.32 .
9 Co 4b 14 S 8h 2.35 .
9 Co 4b 15 S 8h 5.45 .
9 Co 4b 16 S 8h 4.56 .
9 Co 4b 17 S 8h 2.32 .
9 Co 4b 18 S 8h 5.59 .
9 Co 4b 19 S 8h 4.00 .
9 Co 4b 20 S 8h 5.45 .
9 Co 4b 21 S 8i 5.45 .
9 Co 4b 22 S 8i 5.59 .
9 Co 4b 23 S 8i 2.32 .
9 Co 4b 24 S 8i 4.00 .
9 Co 4b 25 S 8i 5.45 .
9 Co 4b 26 S 8i 2.35 .
9 Co 4b 27 S 8i 4.56 .
9 Co 4b 28 S 8i 2.32 .
10 Co 4b 11 Co 4b 3.53 .
10 Co 4b 12 Co 4b 5.96 .
10 Co 4b 13 S 8h 4.08 .
10 Co 4b 14 S 8h 2.43 .
10 Co 4b 15 S 8h 5.54 .
10 Co 4b 16 S 8h 2.43 .
10 Co 4b 17 S 8h 5.54 .
10 Co 4b 18 S 8h 2.43 .
10 Co 4b 19 S 8h 2.43 .
10 Co 4b 20 S 8h 4.08 .
10 Co 4b 21 S 8i 4.36 .
10 Co 4b 22 S 8i 5.48 .
10 Co 4b 23 S 8i 2.24 .
10 Co 4b 24 S 8i 5.48 .
10 Co 4b 25 S 8i 2.24 .
10 Co 4b 26 S 8i 5.48 .
10 Co 4b 27 S 8i 5.48 .
10 Co 4b 28 S 8i 4.36 .
11 Co 4b 12 Co 4b 3.53 .
11 Co 4b 13 S 8h 2.32 .
11 Co 4b 14 S 8h 4.00 .
11 Co 4b 15 S 8h 5.45 .
11 Co 4b 16 S 8h 5.59 .
11 Co 4b 17 S 8h 2.32 .
11 Co 4b 18 S 8h 4.56 .
11 Co 4b 19 S 8h 2.35 .
11 Co 4b 20 S 8h 5.45 .
11 Co 4b 21 S 8i 5.45 .
11 Co 4b 22 S 8i 4.56 .
11 Co 4b 23 S 8i 2.32 .
11 Co 4b 24 S 8i 2.35 .
11 Co 4b 25 S 8i 5.45 .
11 Co 4b 26 S 8i 4.00 .
11 Co 4b 27 S 8i 5.59 .
11 Co 4b 28 S 8i 2.32 .
12 Co 4b 13 S 8h 5.54 .
12 Co 4b 14 S 8h 5.48 .
12 Co 4b 15 S 8h 4.08 .
12 Co 4b 16 S 8h 5.48 .
12 Co 4b 17 S 8h 4.08 .
12 Co 4b 18 S 8h 5.48 .
12 Co 4b 19 S 8h 5.48 .
12 Co 4b 20 S 8h 5.54 .
12 Co 4b 21 S 8i 2.24 .
12 Co 4b 22 S 8i 2.43 .
12 Co 4b 23 S 8i 4.36 .
12 Co 4b 24 S 8i 2.43 .
12 Co 4b 25 S 8i 4.36 .
12 Co 4b 26 S 8i 2.43 .
12 Co 4b 27 S 8i 2.43 .
12 Co 4b 28 S 8i 2.24 .
13 S 8h 14 S 8h 3.03 .
13 S 8h 15 S 8h 6.01 .
13 S 8h 16 S 8h 3.57 .
13 S 8h 17 S 8h 3.47 .
13 S 8h 18 S 8h 3.57 .
13 S 8h 19 S 8h 3.03 .
13 S 8h 20 S 8h 4.49 .
13 S 8h 21 S 8i 7.07 .
13 S 8h 22 S 8i 4.04 .
13 S 8h 23 S 8i 3.07 .
13 S 8h 24 S 8i 3.55 .
13 S 8h 25 S 8i 5.83 .
13 S 8h 26 S 8i 3.55 .
13 S 8h 27 S 8i 4.04 .
13 S 8h 28 S 8i 4.63 .
14 S 8h 15 S 8h 4.04 .
14 S 8h 16 S 8h 3.80 .
14 S 8h 17 S 8h 3.55 .
14 S 8h 18 S 8h 4.86 .
14 S 8h 19 S 8h 3.04 .
14 S 8h 20 S 8h 3.57 .
14 S 8h 21 S 8i 4.04 .
14 S 8h 22 S 8i 7.07 .
14 S 8h 23 S 8i 3.03 .
14 S 8h 24 S 8i 5.81 .
14 S 8h 25 S 8i 3.57 .
14 S 8h 26 S 8i 4.69 .
14 S 8h 27 S 8i 6.18 .
14 S 8h 28 S 8i 3.55 .
15 S 8h 16 S 8h 3.55 .
15 S 8h 17 S 8h 4.49 .
15 S 8h 18 S 8h 3.55 .
15 S 8h 19 S 8h 4.04 .
15 S 8h 20 S 8h 3.47 .
15 S 8h 21 S 8i 3.07 .
15 S 8h 22 S 8i 3.03 .
15 S 8h 23 S 8i 7.07 .
15 S 8h 24 S 8i 3.57 .
15 S 8h 25 S 8i 4.63 .
15 S 8h 26 S 8i 3.57 .
15 S 8h 27 S 8i 3.03 .
15 S 8h 28 S 8i 5.83 .
16 S 8h 17 S 8h 4.04 .
16 S 8h 18 S 8h 3.04 .
16 S 8h 19 S 8h 4.86 .
16 S 8h 20 S 8h 3.03 .
16 S 8h 21 S 8i 3.55 .
16 S 8h 22 S 8i 5.81 .
16 S 8h 23 S 8i 3.57 .
16 S 8h 24 S 8i 7.07 .
16 S 8h 25 S 8i 3.03 .
16 S 8h 26 S 8i 6.18 .
16 S 8h 27 S 8i 4.69 .
16 S 8h 28 S 8i 4.04 .
17 S 8h 18 S 8h 4.04 .
17 S 8h 19 S 8h 3.55 .
17 S 8h 20 S 8h 6.01 .
17 S 8h 21 S 8i 5.83 .
17 S 8h 22 S 8i 3.57 .
17 S 8h 23 S 8i 4.63 .
17 S 8h 24 S 8i 3.03 .
17 S 8h 25 S 8i 7.07 .
17 S 8h 26 S 8i 3.03 .
17 S 8h 27 S 8i 3.57 .
17 S 8h 28 S 8i 3.07 .
18 S 8h 19 S 8h 3.80 .
18 S 8h 20 S 8h 3.03 .
18 S 8h 21 S 8i 3.55 .
18 S 8h 22 S 8i 4.69 .
18 S 8h 23 S 8i 3.57 .
18 S 8h 24 S 8i 6.18 .
18 S 8h 25 S 8i 3.03 .
18 S 8h 26 S 8i 7.07 .
18 S 8h 27 S 8i 5.81 .
18 S 8h 28 S 8i 4.04 .
19 S 8h 20 S 8h 3.57 .
19 S 8h 21 S 8i 4.04 .
19 S 8h 22 S 8i 6.18 .
19 S 8h 23 S 8i 3.03 .
19 S 8h 24 S 8i 4.69 .
19 S 8h 25 S 8i 3.57 .
19 S 8h 26 S 8i 5.81 .
19 S 8h 27 S 8i 7.07 .
19 S 8h 28 S 8i 3.55 .
20 S 8h 21 S 8i 4.63 .
20 S 8h 22 S 8i 3.55 .
20 S 8h 23 S 8i 5.83 .
20 S 8h 24 S 8i 4.04 .
20 S 8h 25 S 8i 3.07 .
20 S 8h 26 S 8i 4.04 .
20 S 8h 27 S 8i 3.55 .
20 S 8h 28 S 8i 7.07 .
21 S 8i 22 S 8i 3.03 .
21 S 8i 23 S 8i 6.01 .
21 S 8i 24 S 8i 3.57 .
21 S 8i 25 S 8i 3.47 .
21 S 8i 26 S 8i 3.57 .
21 S 8i 27 S 8i 3.03 .
21 S 8i 28 S 8i 4.49 .
22 S 8i 23 S 8i 4.04 .
22 S 8i 24 S 8i 3.80 .
22 S 8i 25 S 8i 3.55 .
22 S 8i 26 S 8i 4.86 .
22 S 8i 27 S 8i 3.04 .
22 S 8i 28 S 8i 3.57 .
23 S 8i 24 S 8i 3.55 .
23 S 8i 25 S 8i 4.49 .
23 S 8i 26 S 8i 3.55 .
23 S 8i 27 S 8i 4.04 .
23 S 8i 28 S 8i 3.47 .
24 S 8i 25 S 8i 4.04 .
24 S 8i 26 S 8i 3.04 .
24 S 8i 27 S 8i 4.86 .
24 S 8i 28 S 8i 3.03 .
25 S 8i 26 S 8i 4.04 .
25 S 8i 27 S 8i 3.55 .
25 S 8i 28 S 8i 6.01 .
26 S 8i 27 S 8i 3.80 .
26 S 8i 28 S 8i 3.03 .
27 S 8i 28 S 8i 3.57 .
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-16778
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