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Th2Co5Si4

Alexandria ALEX

Alex-ID: agm005666273 · Space group: Fmmm (#69)

Basic Information

Formula
Th2Co5Si4
Alex-ID
agm005666273
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
167.52
ų
Cell a
5.3939
Å
Cell b
5.3933
Å
Cell c
7.1755
Å
α angle
79.17
°
β angle
67.92
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Co5Si4
Th
2.00 · 18.2%
Co
5.00 · 45.5%
Si
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-0.6654
eV/atom
Corrected total energy
-79.4751
eV
Raw total energy
-79.4751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

Th4Co13Si9 ThCo2Si Th(CoSi)2

Computed at

2023-06-22 14:12:03.244331

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: agm005666273).

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 agm005666273
data_agm005666273
_cell_length_a     5.39391
_cell_length_b     5.39335
_cell_length_c     7.17550
_cell_angle_alpha  79.16697
_cell_angle_beta   67.92279
_cell_angle_gamma  59.99657
_cell_volume       167.51682
_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
  Th1 Th 0.86300 1.00000 0.27400 1.00000
  Th2 Th 0.13700 0.00000 0.72600 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.50000 0.50000 0.00000 1.00000
  Co4 Co 0.25000 0.50000 0.50000 1.00000
  Co5 Co 0.75000 0.50000 0.50000 1.00000
  Si1 Si 0.47489 0.31128 0.73893 1.00000
  Si2 Si 0.52511 0.68872 0.26107 1.00000
  Si3 Si 0.21383 0.31128 0.26107 1.00000
  Si4 Si 0.78617 0.68872 0.73893 1.00000
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