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Ti3Co7Si2

Alexandria ALEX

Alex-ID: agm024651904 · Space group: R-3m (#166)

Basic Information

Formula
Ti3Co7Si2
Alex-ID
agm024651904
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
147.07
ų
Cell a
7.8045
Å
Cell b
7.8045
Å
Cell c
7.8045
Å
α angle
36.02
°
β angle
36.02
°
γ angle
36.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Co7Si2
Ti
3.00 · 25.0%
Co
7.00 · 58.3%
Si
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1443
eV/atom
Formation energy
-0.4025
eV/atom
Corrected total energy
-89.2273
eV
Raw total energy
-89.2273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
12.2777
Total magnetisation
2.9634
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

Ti2Co5Si TiCo2Si

Computed at

2025-05-17 12:46:41

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024651904).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm024651904
data_agm024651904
_cell_length_a     7.80449
_cell_length_b     7.80449
_cell_length_c     7.80449
_cell_angle_alpha  36.02383
_cell_angle_beta   36.02383
_cell_angle_gamma  36.02383
_cell_volume       147.07233
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.13893 0.13893 0.13893 1.00000
  Ti3 Ti 0.86107 0.86107 0.86107 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.07733 0.58640 0.58640 1.00000
  Co3 Co 0.58640 0.58640 0.07733 1.00000
  Co4 Co 0.58640 0.07733 0.58640 1.00000
  Co5 Co 0.92267 0.41360 0.41360 1.00000
  Co6 Co 0.41360 0.92267 0.41360 1.00000
  Co7 Co 0.41360 0.41360 0.92267 1.00000
  Si1 Si 0.33504 0.33504 0.33504 1.00000
  Si2 Si 0.66496 0.66496 0.66496 1.00000
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