Material:

YCoSi2

ID:

MMD-1728

Explore database:

Compounds with the same formula: YCoSi2 (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

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

YCoSi2

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

4.0429

b (Å)

16.0377

c (Å)

4.0181

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

260.528

Density (g/cm3)

5.201

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-791.2 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: YCoSi2

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

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Y 4c 0.000000 0.105964 0.750000 -0.00 . .
2 Y 4c 0.500000 0.394036 0.250000 -0.00 . .
3 Y 4c 0.500000 0.605964 0.750000 -0.00 . .
4 Y 4c 0.000000 0.894036 0.250000 -0.00 . .
5 Co 4c 0.000000 0.319073 0.750000 0.00 . .
6 Co 4c 0.500000 0.180927 0.250000 0.00 . .
7 Co 4c 0.500000 0.819073 0.750000 0.00 . .
8 Co 4c 0.000000 0.680927 0.250000 0.00 . .
9 Si 4c 0.000000 0.457466 0.750000 0.00 . .
10 Si 4c 0.500000 0.042534 0.250000 0.00 . .
11 Si 4c 0.500000 0.249237 0.750000 -0.00 . .
12 Si 4c 0.000000 0.250763 0.250000 -0.00 . .
13 Si 4c 0.500000 0.957466 0.750000 0.00 . .
14 Si 4c 0.000000 0.542534 0.250000 0.00 . .
15 Si 4c 0.000000 0.749237 0.750000 -0.00 . .
16 Si 4c 0.500000 0.750763 0.250000 -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 4c 2 Y 4c 5.43 .
1 Y 4c 3 Y 4c 8.27 .
1 Y 4c 4 Y 4c 3.95 .
1 Y 4c 5 Co 4c 3.42 .
1 Y 4c 6 Co 4c 3.09 .
1 Y 4c 7 Co 4c 5.03 .
1 Y 4c 8 Co 4c 7.11 .
1 Y 4c 9 Si 4c 5.64 .
1 Y 4c 10 Si 4c 3.03 .
1 Y 4c 11 Si 4c 3.06 .
1 Y 4c 12 Si 4c 3.07 .
1 Y 4c 13 Si 4c 3.12 .
1 Y 4c 14 Si 4c 7.28 .
1 Y 4c 15 Si 4c 5.72 .
1 Y 4c 16 Si 4c 6.37 .
2 Y 4c 3 Y 4c 3.95 .
2 Y 4c 4 Y 4c 8.27 .
2 Y 4c 5 Co 4c 3.09 .
2 Y 4c 6 Co 4c 3.42 .
2 Y 4c 7 Co 4c 7.11 .
2 Y 4c 8 Co 4c 5.03 .
2 Y 4c 9 Si 4c 3.03 .
2 Y 4c 10 Si 4c 5.64 .
2 Y 4c 11 Si 4c 3.07 .
2 Y 4c 12 Si 4c 3.06 .
2 Y 4c 13 Si 4c 7.28 .
2 Y 4c 14 Si 4c 3.12 .
2 Y 4c 15 Si 4c 6.37 .
2 Y 4c 16 Si 4c 5.72 .
3 Y 4c 4 Y 4c 5.43 .
3 Y 4c 5 Co 4c 5.03 .
3 Y 4c 6 Co 4c 7.11 .
3 Y 4c 7 Co 4c 3.42 .
3 Y 4c 8 Co 4c 3.09 .
3 Y 4c 9 Si 4c 3.12 .
3 Y 4c 10 Si 4c 7.28 .
3 Y 4c 11 Si 4c 5.72 .
3 Y 4c 12 Si 4c 6.37 .
3 Y 4c 13 Si 4c 5.64 .
3 Y 4c 14 Si 4c 3.03 .
3 Y 4c 15 Si 4c 3.06 .
3 Y 4c 16 Si 4c 3.07 .
4 Y 4c 5 Co 4c 7.11 .
4 Y 4c 6 Co 4c 5.03 .
4 Y 4c 7 Co 4c 3.09 .
4 Y 4c 8 Co 4c 3.42 .
4 Y 4c 9 Si 4c 7.28 .
4 Y 4c 10 Si 4c 3.12 .
4 Y 4c 11 Si 4c 6.37 .
4 Y 4c 12 Si 4c 5.72 .
4 Y 4c 13 Si 4c 3.03 .
4 Y 4c 14 Si 4c 5.64 .
4 Y 4c 15 Si 4c 3.07 .
4 Y 4c 16 Si 4c 3.06 .
5 Co 4c 6 Co 4c 3.61 .
5 Co 4c 7 Co 4c 8.27 .
5 Co 4c 8 Co 4c 6.14 .
5 Co 4c 9 Si 4c 2.22 .
5 Co 4c 10 Si 4c 5.27 .
5 Co 4c 11 Si 4c 2.31 .
5 Co 4c 12 Si 4c 2.29 .
5 Co 4c 13 Si 4c 6.14 .
5 Co 4c 14 Si 4c 4.11 .
5 Co 4c 15 Si 4c 6.90 .
5 Co 4c 16 Si 4c 7.49 .
6 Co 4c 7 Co 4c 6.14 .
6 Co 4c 8 Co 4c 8.27 .
6 Co 4c 9 Si 4c 5.27 .
6 Co 4c 10 Si 4c 2.22 .
6 Co 4c 11 Si 4c 2.29 .
6 Co 4c 12 Si 4c 2.31 .
6 Co 4c 13 Si 4c 4.11 .
6 Co 4c 14 Si 4c 6.14 .
6 Co 4c 15 Si 4c 7.49 .
6 Co 4c 16 Si 4c 6.90 .
7 Co 4c 8 Co 4c 3.61 .
7 Co 4c 9 Si 4c 6.14 .
7 Co 4c 10 Si 4c 4.11 .
7 Co 4c 11 Si 4c 6.90 .
7 Co 4c 12 Si 4c 7.49 .
7 Co 4c 13 Si 4c 2.22 .
7 Co 4c 14 Si 4c 5.27 .
7 Co 4c 15 Si 4c 2.31 .
7 Co 4c 16 Si 4c 2.29 .
8 Co 4c 9 Si 4c 4.11 .
8 Co 4c 10 Si 4c 6.14 .
8 Co 4c 11 Si 4c 7.49 .
8 Co 4c 12 Si 4c 6.90 .
8 Co 4c 13 Si 4c 5.27 .
8 Co 4c 14 Si 4c 2.22 .
8 Co 4c 15 Si 4c 2.29 .
8 Co 4c 16 Si 4c 2.31 .
9 Si 4c 10 Si 4c 7.24 .
9 Si 4c 11 Si 4c 3.90 .
9 Si 4c 12 Si 4c 3.88 .
9 Si 4c 13 Si 4c 8.27 .
9 Si 4c 14 Si 4c 2.43 .
9 Si 4c 15 Si 4c 4.68 .
9 Si 4c 16 Si 4c 5.50 .
10 Si 4c 11 Si 4c 3.88 .
10 Si 4c 12 Si 4c 3.90 .
10 Si 4c 13 Si 4c 2.43 .
10 Si 4c 14 Si 4c 8.27 .
10 Si 4c 15 Si 4c 5.50 .
10 Si 4c 16 Si 4c 4.68 .
11 Si 4c 12 Si 4c 2.85 .
11 Si 4c 13 Si 4c 4.68 .
11 Si 4c 14 Si 4c 5.50 .
11 Si 4c 15 Si 4c 8.27 .
11 Si 4c 16 Si 4c 8.24 .
12 Si 4c 13 Si 4c 5.50 .
12 Si 4c 14 Si 4c 4.68 .
12 Si 4c 15 Si 4c 8.24 .
12 Si 4c 16 Si 4c 8.27 .
13 Si 4c 14 Si 4c 7.24 .
13 Si 4c 15 Si 4c 3.90 .
13 Si 4c 16 Si 4c 3.88 .
14 Si 4c 15 Si 4c 3.88 .
14 Si 4c 16 Si 4c 3.90 .
15 Si 4c 16 Si 4c 2.85 .
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-1078782
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