Material:

Ti2Co3Si

ID:

MMD-1851

Explore database:

Compounds with the same formula: Ti2Co3Si (1 entry found)
Compounds with the same elements: Ti-Co-Si (6 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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Ti2Co3Si

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

4.8309

b (Å)

4.8309

c (Å)

7.3675

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

148.904

Density (g/cm3)

6.705

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-611.9 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Ti2Co3Si

1 entry found

Compounds with the same elements: Ti-Co-Si

6 entries found

Binary compounds in Ti-Co system

7 entries found

Binary compounds in Ti-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 Ti 4f 0.333333 0.666667 0.941913 0.00 . .
2 Ti 4f 0.666667 0.333333 0.058087 0.00 . .
3 Ti 4f 0.666667 0.333333 0.441913 0.00 . .
4 Ti 4f 0.333333 0.666667 0.558087 0.00 . .
5 Co 6h 0.829031 0.170969 0.750000 -0.00 . .
6 Co 6h 0.829031 0.658062 0.750000 -0.00 . .
7 Co 6h 0.341938 0.170969 0.750000 -0.00 . .
8 Co 6h 0.170969 0.829031 0.250000 -0.00 . .
9 Co 6h 0.170969 0.341938 0.250000 -0.00 . .
10 Co 6h 0.658062 0.829031 0.250000 -0.00 . .
11 Si 2a 0.000000 0.000000 0.000000 -0.00 . .
12 Si 2a 0.000000 0.000000 0.500000 -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 Ti 4f 2 Ti 4f 2.92 .
1 Ti 4f 3 Ti 4f 4.62 .
1 Ti 4f 4 Ti 4f 2.83 .
1 Ti 4f 5 Co 6h 2.80 .
1 Ti 4f 6 Co 6h 2.80 .
1 Ti 4f 7 Co 6h 2.80 .
1 Ti 4f 8 Co 6h 2.65 .
1 Ti 4f 9 Co 6h 2.65 .
1 Ti 4f 10 Co 6h 2.65 .
1 Ti 4f 11 Si 2a 2.82 .
1 Ti 4f 12 Si 2a 4.29 .
2 Ti 4f 3 Ti 4f 2.83 .
2 Ti 4f 4 Ti 4f 4.62 .
2 Ti 4f 5 Co 6h 2.65 .
2 Ti 4f 6 Co 6h 2.65 .
2 Ti 4f 7 Co 6h 2.65 .
2 Ti 4f 8 Co 6h 2.80 .
2 Ti 4f 9 Co 6h 2.80 .
2 Ti 4f 10 Co 6h 2.80 .
2 Ti 4f 11 Si 2a 2.82 .
2 Ti 4f 12 Si 2a 4.29 .
3 Ti 4f 4 Ti 4f 2.92 .
3 Ti 4f 5 Co 6h 2.65 .
3 Ti 4f 6 Co 6h 2.65 .
3 Ti 4f 7 Co 6h 2.65 .
3 Ti 4f 8 Co 6h 2.80 .
3 Ti 4f 9 Co 6h 2.80 .
3 Ti 4f 10 Co 6h 2.80 .
3 Ti 4f 11 Si 2a 4.29 .
3 Ti 4f 12 Si 2a 2.82 .
4 Ti 4f 5 Co 6h 2.80 .
4 Ti 4f 6 Co 6h 2.80 .
4 Ti 4f 7 Co 6h 2.80 .
4 Ti 4f 8 Co 6h 2.65 .
4 Ti 4f 9 Co 6h 2.65 .
4 Ti 4f 10 Co 6h 2.65 .
4 Ti 4f 11 Si 2a 4.29 .
4 Ti 4f 12 Si 2a 2.82 .
5 Co 6h 6 Co 6h 2.35 .
5 Co 6h 7 Co 6h 2.35 .
5 Co 6h 8 Co 6h 4.60 .
5 Co 6h 9 Co 6h 3.95 .
5 Co 6h 10 Co 6h 3.95 .
5 Co 6h 11 Si 2a 2.33 .
5 Co 6h 12 Si 2a 2.33 .
6 Co 6h 7 Co 6h 2.35 .
6 Co 6h 8 Co 6h 3.95 .
6 Co 6h 9 Co 6h 4.60 .
6 Co 6h 10 Co 6h 3.95 .
6 Co 6h 11 Si 2a 2.33 .
6 Co 6h 12 Si 2a 2.33 .
7 Co 6h 8 Co 6h 3.95 .
7 Co 6h 9 Co 6h 3.95 .
7 Co 6h 10 Co 6h 4.60 .
7 Co 6h 11 Si 2a 2.33 .
7 Co 6h 12 Si 2a 2.33 .
8 Co 6h 9 Co 6h 2.35 .
8 Co 6h 10 Co 6h 2.35 .
8 Co 6h 11 Si 2a 2.33 .
8 Co 6h 12 Si 2a 2.33 .
9 Co 6h 10 Co 6h 2.35 .
9 Co 6h 11 Si 2a 2.33 .
9 Co 6h 12 Si 2a 2.33 .
10 Co 6h 11 Si 2a 2.33 .
10 Co 6h 12 Si 2a 2.33 .
11 Si 2a 12 Si 2a 3.68 .
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-1217162
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