Material:

TiCoSi

ID:

MMD-1962

Explore database:

Compounds with the same formula: TiCoSi (2 entries 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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

TiCoSi

The number of formula units per unit cell

4

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)

6.1247

b (Å)

3.7050

c (Å)

6.8927

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

156.406

Density (g/cm3)

5.728

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-818.0 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: TiCoSi

2 entries 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

Ferromagnetic

Total magnetic moment

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 Ti 4c 0.250000 0.015530 0.809244 -0.00 . .
2 Ti 4c 0.750000 0.484470 0.309244 -0.00 . .
3 Ti 4c 0.250000 0.515530 0.690756 -0.00 . .
4 Ti 4c 0.750000 0.984470 0.190756 -0.00 . .
5 Co 4c 0.250000 0.645401 0.065314 -0.00 . .
6 Co 4c 0.750000 0.354599 0.934686 -0.00 . .
7 Co 4c 0.250000 0.145401 0.434686 -0.00 . .
8 Co 4c 0.750000 0.854599 0.565314 -0.00 . .
9 Si 4c 0.750000 0.726765 0.885721 -0.00 . .
10 Si 4c 0.250000 0.773235 0.385721 -0.00 . .
11 Si 4c 0.750000 0.226765 0.614279 -0.00 . .
12 Si 4c 0.250000 0.273235 0.114279 -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 4c 2 Ti 4c 4.93 .
1 Ti 4c 3 Ti 4c 2.02 .
1 Ti 4c 4 Ti 4c 4.04 .
1 Ti 4c 5 Co 4c 2.24 .
1 Ti 4c 6 Co 4c 3.42 .
1 Ti 4c 7 Co 4c 2.63 .
1 Ti 4c 8 Co 4c 3.54 .
1 Ti 4c 9 Si 4c 3.29 .
1 Ti 4c 10 Si 4c 3.05 .
1 Ti 4c 11 Si 4c 3.43 .
1 Ti 4c 12 Si 4c 2.31 .
2 Ti 4c 3 Ti 4c 4.04 .
2 Ti 4c 4 Ti 4c 2.02 .
2 Ti 4c 5 Co 4c 3.54 .
2 Ti 4c 6 Co 4c 2.63 .
2 Ti 4c 7 Co 4c 3.42 .
2 Ti 4c 8 Co 4c 2.24 .
2 Ti 4c 9 Si 4c 3.05 .
2 Ti 4c 10 Si 4c 3.29 .
2 Ti 4c 11 Si 4c 2.31 .
2 Ti 4c 12 Si 4c 3.43 .
3 Ti 4c 4 Ti 4c 4.93 .
3 Ti 4c 5 Co 4c 2.63 .
3 Ti 4c 6 Co 4c 3.54 .
3 Ti 4c 7 Co 4c 2.24 .
3 Ti 4c 8 Co 4c 3.42 .
3 Ti 4c 9 Si 4c 3.43 .
3 Ti 4c 10 Si 4c 2.31 .
3 Ti 4c 11 Si 4c 3.29 .
3 Ti 4c 12 Si 4c 3.05 .
4 Ti 4c 5 Co 4c 3.42 .
4 Ti 4c 6 Co 4c 2.24 .
4 Ti 4c 7 Co 4c 3.54 .
4 Ti 4c 8 Co 4c 2.63 .
4 Ti 4c 9 Si 4c 2.31 .
4 Ti 4c 10 Si 4c 3.43 .
4 Ti 4c 11 Si 4c 3.05 .
4 Ti 4c 12 Si 4c 3.29 .
5 Co 4c 6 Co 4c 3.37 .
5 Co 4c 7 Co 4c 3.15 .
5 Co 4c 8 Co 4c 4.68 .
5 Co 4c 9 Si 4c 3.32 .
5 Co 4c 10 Si 4c 2.26 .
5 Co 4c 11 Si 4c 4.63 .
5 Co 4c 12 Si 4c 1.42 .
6 Co 4c 7 Co 4c 4.68 .
6 Co 4c 8 Co 4c 3.15 .
6 Co 4c 9 Si 4c 1.42 .
6 Co 4c 10 Si 4c 4.63 .
6 Co 4c 11 Si 4c 2.26 .
6 Co 4c 12 Si 4c 3.32 .
7 Co 4c 8 Co 4c 3.37 .
7 Co 4c 9 Si 4c 4.63 .
7 Co 4c 10 Si 4c 1.42 .
7 Co 4c 11 Si 4c 3.32 .
7 Co 4c 12 Si 4c 2.26 .
8 Co 4c 9 Si 4c 2.26 .
8 Co 4c 10 Si 4c 3.32 .
8 Co 4c 11 Si 4c 1.42 .
8 Co 4c 12 Si 4c 4.63 .
9 Si 4c 10 Si 4c 4.61 .
9 Si 4c 11 Si 4c 2.63 .
9 Si 4c 12 Si 4c 3.83 .
10 Si 4c 11 Si 4c 3.83 .
10 Si 4c 12 Si 4c 2.63 .
11 Si 4c 12 Si 4c 4.61 .
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-21306
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