Material:

Y2CoSi2

ID:

MMD-1801

Explore database:

Compounds with the same formula: Y2CoSi2 (1 entry found)
Compounds with the same elements: Y-Co-Si (9 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Y2CoSi2

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

10.4621

b (Å)

4.1389

c (Å)

10.0059

α (deg.)

90.000

β (deg.)

118.945

γ (deg.)

90.000

Volume (Å3)

379.150

Density (g/cm3)

5.131

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-780.2 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: Y2CoSi2

1 entry found

Compounds with the same elements: Y-Co-Si

9 entries found

Binary compounds in Y-Co system

18 entries found

Binary compounds in Y-Si system

No entries found

Binary compounds in Co-Si system

17 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.30 μB/cell

Averaged magnetic moment

0.01 μB/atom

Magnetic polarization, Js = μ0Ms

0.01 T (= 8.0 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 Y 4i 0.998649 0.000000 0.670910 -0.00 . .
2 Y 4i 0.001351 0.000000 0.329090 -0.00 . .
3 Y 4i 0.313253 0.500000 0.892766 -0.00 . .
4 Y 4i 0.686747 0.500000 0.107234 -0.00 . .
5 Y 4i 0.498649 0.500000 0.670910 -0.00 . .
6 Y 4i 0.501351 0.500000 0.329090 -0.00 . .
7 Y 4i 0.813253 0.000000 0.892766 -0.00 . .
8 Y 4i 0.186747 0.000000 0.107234 -0.00 . .
9 Co 4i 0.726838 0.000000 0.375710 0.08 . .
10 Co 4i 0.273162 0.000000 0.624290 0.08 . .
11 Co 4i 0.226838 0.500000 0.375710 0.08 . .
12 Co 4i 0.773162 0.500000 0.624290 0.08 . .
13 Si 4i 0.151412 0.500000 0.566236 0.00 . .
14 Si 4i 0.848588 0.500000 0.433764 0.00 . .
15 Si 4i 0.006634 0.500000 0.875008 0.00 . .
16 Si 4i 0.993366 0.500000 0.124992 0.00 . .
17 Si 4i 0.651412 0.000000 0.566236 0.00 . .
18 Si 4i 0.348588 0.000000 0.433764 0.00 . .
19 Si 4i 0.506634 0.000000 0.875008 0.00 . .
20 Si 4i 0.493366 0.000000 0.124992 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 Y 4i 2 Y 4i 3.43 .
1 Y 4i 3 Y 4i 3.60 .
1 Y 4i 4 Y 4i 5.38 .
1 Y 4i 5 Y 4i 5.63 .
1 Y 4i 6 Y 4i 5.08 .
1 Y 4i 7 Y 4i 3.59 .
1 Y 4i 8 Y 4i 3.82 .
1 Y 4i 9 Co 4i 2.95 .
1 Y 4i 10 Co 4i 3.12 .
1 Y 4i 11 Co 4i 5.05 .
1 Y 4i 12 Co 4i 3.00 .
1 Y 4i 13 Si 4i 3.09 .
1 Y 4i 14 Si 4i 2.96 .
1 Y 4i 15 Si 4i 2.88 .
1 Y 4i 16 Si 4i 5.02 .
1 Y 4i 17 Si 4i 3.26 .
1 Y 4i 18 Si 4i 5.24 .
1 Y 4i 19 Si 4i 4.68 .
1 Y 4i 20 Si 4i 4.97 .
2 Y 4i 3 Y 4i 5.38 .
2 Y 4i 4 Y 4i 3.60 .
2 Y 4i 5 Y 4i 5.08 .
2 Y 4i 6 Y 4i 5.63 .
2 Y 4i 7 Y 4i 3.82 .
2 Y 4i 8 Y 4i 3.59 .
2 Y 4i 9 Co 4i 3.12 .
2 Y 4i 10 Co 4i 2.95 .
2 Y 4i 11 Co 4i 3.00 .
2 Y 4i 12 Co 4i 5.05 .
2 Y 4i 13 Si 4i 2.96 .
2 Y 4i 14 Si 4i 3.09 .
2 Y 4i 15 Si 4i 5.02 .
2 Y 4i 16 Si 4i 2.88 .
2 Y 4i 17 Si 4i 5.24 .
2 Y 4i 18 Si 4i 3.26 .
2 Y 4i 19 Si 4i 4.97 .
2 Y 4i 20 Si 4i 4.68 .
3 Y 4i 4 Y 4i 3.43 .
3 Y 4i 5 Y 4i 3.59 .
3 Y 4i 6 Y 4i 3.82 .
3 Y 4i 7 Y 4i 5.63 .
3 Y 4i 8 Y 4i 3.66 .
3 Y 4i 9 Co 4i 5.11 .
3 Y 4i 10 Co 4i 3.25 .
3 Y 4i 11 Co 4i 4.80 .
3 Y 4i 12 Co 4i 4.94 .
3 Y 4i 13 Si 4i 2.86 .
3 Y 4i 14 Si 4i 4.81 .
3 Y 4i 15 Si 4i 3.13 .
3 Y 4i 16 Si 4i 4.91 .
3 Y 4i 17 Si 4i 6.22 .
3 Y 4i 18 Si 4i 5.21 .
3 Y 4i 19 Si 4i 2.96 .
3 Y 4i 20 Si 4i 3.00 .
4 Y 4i 5 Y 4i 3.82 .
4 Y 4i 6 Y 4i 3.59 .
4 Y 4i 7 Y 4i 3.66 .
4 Y 4i 8 Y 4i 5.63 .
4 Y 4i 9 Co 4i 3.25 .
4 Y 4i 10 Co 4i 5.11 .
4 Y 4i 11 Co 4i 4.94 .
4 Y 4i 12 Co 4i 4.80 .
4 Y 4i 13 Si 4i 4.81 .
4 Y 4i 14 Si 4i 2.86 .
4 Y 4i 15 Si 4i 4.91 .
4 Y 4i 16 Si 4i 3.13 .
4 Y 4i 17 Si 4i 5.21 .
4 Y 4i 18 Si 4i 6.22 .
4 Y 4i 19 Si 4i 3.00 .
4 Y 4i 20 Si 4i 2.96 .
5 Y 4i 6 Y 4i 3.43 .
5 Y 4i 7 Y 4i 3.60 .
5 Y 4i 8 Y 4i 5.38 .
5 Y 4i 9 Co 4i 5.05 .
5 Y 4i 10 Co 4i 3.00 .
5 Y 4i 11 Co 4i 2.95 .
5 Y 4i 12 Co 4i 3.12 .
5 Y 4i 13 Si 4i 3.26 .
5 Y 4i 14 Si 4i 5.24 .
5 Y 4i 15 Si 4i 4.68 .
5 Y 4i 16 Si 4i 4.97 .
5 Y 4i 17 Si 4i 3.09 .
5 Y 4i 18 Si 4i 2.96 .
5 Y 4i 19 Si 4i 2.88 .
5 Y 4i 20 Si 4i 5.02 .
6 Y 4i 7 Y 4i 5.38 .
6 Y 4i 8 Y 4i 3.60 .
6 Y 4i 9 Co 4i 3.00 .
6 Y 4i 10 Co 4i 5.05 .
6 Y 4i 11 Co 4i 3.12 .
6 Y 4i 12 Co 4i 2.95 .
6 Y 4i 13 Si 4i 5.24 .
6 Y 4i 14 Si 4i 3.26 .
6 Y 4i 15 Si 4i 4.97 .
6 Y 4i 16 Si 4i 4.68 .
6 Y 4i 17 Si 4i 2.96 .
6 Y 4i 18 Si 4i 3.09 .
6 Y 4i 19 Si 4i 5.02 .
6 Y 4i 20 Si 4i 2.88 .
7 Y 4i 8 Y 4i 3.43 .
7 Y 4i 9 Co 4i 4.80 .
7 Y 4i 10 Co 4i 4.94 .
7 Y 4i 11 Co 4i 5.11 .
7 Y 4i 12 Co 4i 3.25 .
7 Y 4i 13 Si 4i 6.22 .
7 Y 4i 14 Si 4i 5.21 .
7 Y 4i 15 Si 4i 2.96 .
7 Y 4i 16 Si 4i 3.00 .
7 Y 4i 17 Si 4i 2.86 .
7 Y 4i 18 Si 4i 4.81 .
7 Y 4i 19 Si 4i 3.13 .
7 Y 4i 20 Si 4i 4.91 .
8 Y 4i 9 Co 4i 4.94 .
8 Y 4i 10 Co 4i 4.80 .
8 Y 4i 11 Co 4i 3.25 .
8 Y 4i 12 Co 4i 5.11 .
8 Y 4i 13 Si 4i 5.21 .
8 Y 4i 14 Si 4i 6.22 .
8 Y 4i 15 Si 4i 3.00 .
8 Y 4i 16 Si 4i 2.96 .
8 Y 4i 17 Si 4i 4.81 .
8 Y 4i 18 Si 4i 2.86 .
8 Y 4i 19 Si 4i 4.91 .
8 Y 4i 20 Si 4i 3.13 .
9 Co 4i 10 Co 4i 5.01 .
9 Co 4i 11 Co 4i 5.63 .
9 Co 4i 12 Co 4i 3.09 .
9 Co 4i 13 Si 4i 4.41 .
9 Co 4i 14 Si 4i 2.35 .
9 Co 4i 15 Si 4i 4.86 .
9 Co 4i 16 Si 4i 5.01 .
9 Co 4i 17 Si 4i 2.39 .
9 Co 4i 18 Si 4i 4.27 .
9 Co 4i 19 Si 4i 4.39 .
9 Co 4i 20 Si 4i 2.52 .
10 Co 4i 11 Co 4i 3.09 .
10 Co 4i 12 Co 4i 5.63 .
10 Co 4i 13 Si 4i 2.35 .
10 Co 4i 14 Si 4i 4.41 .
10 Co 4i 15 Si 4i 5.01 .
10 Co 4i 16 Si 4i 4.86 .
10 Co 4i 17 Si 4i 4.27 .
10 Co 4i 18 Si 4i 2.39 .
10 Co 4i 19 Si 4i 2.52 .
10 Co 4i 20 Si 4i 4.39 .
11 Co 4i 12 Co 4i 5.01 .
11 Co 4i 13 Si 4i 2.39 .
11 Co 4i 14 Si 4i 4.27 .
11 Co 4i 15 Si 4i 4.39 .
11 Co 4i 16 Si 4i 2.52 .
11 Co 4i 17 Si 4i 4.41 .
11 Co 4i 18 Si 4i 2.35 .
11 Co 4i 19 Si 4i 4.86 .
11 Co 4i 20 Si 4i 5.01 .
12 Co 4i 13 Si 4i 4.27 .
12 Co 4i 14 Si 4i 2.39 .
12 Co 4i 15 Si 4i 2.52 .
12 Co 4i 16 Si 4i 4.39 .
12 Co 4i 17 Si 4i 2.35 .
12 Co 4i 18 Si 4i 4.41 .
12 Co 4i 19 Si 4i 5.01 .
12 Co 4i 20 Si 4i 4.86 .
13 Si 4i 14 Si 4i 2.78 .
13 Si 4i 15 Si 4i 4.05 .
13 Si 4i 16 Si 4i 3.89 .
13 Si 4i 17 Si 4i 5.63 .
13 Si 4i 18 Si 4i 3.60 .
13 Si 4i 19 Si 4i 4.07 .
13 Si 4i 20 Si 4i 5.38 .
14 Si 4i 15 Si 4i 3.89 .
14 Si 4i 16 Si 4i 4.05 .
14 Si 4i 17 Si 4i 3.60 .
14 Si 4i 18 Si 4i 5.63 .
14 Si 4i 19 Si 4i 5.38 .
14 Si 4i 20 Si 4i 4.07 .
15 Si 4i 16 Si 4i 2.57 .
15 Si 4i 17 Si 4i 4.07 .
15 Si 4i 18 Si 4i 5.38 .
15 Si 4i 19 Si 4i 5.63 .
15 Si 4i 20 Si 4i 4.91 .
16 Si 4i 17 Si 4i 5.38 .
16 Si 4i 18 Si 4i 4.07 .
16 Si 4i 19 Si 4i 4.91 .
16 Si 4i 20 Si 4i 5.63 .
17 Si 4i 18 Si 4i 2.78 .
17 Si 4i 19 Si 4i 4.05 .
17 Si 4i 20 Si 4i 3.89 .
18 Si 4i 19 Si 4i 3.89 .
18 Si 4i 20 Si 4i 4.05 .
19 Si 4i 20 Si 4i 2.57 .
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: mp-1206296
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