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Th4Ga2Co

Alexandria ALEX

Alex-ID: agm012946320 · Space group: R-3m (#166)

Basic Information

Formula
Th4Ga2Co
Alex-ID
agm012946320
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
190.59
ų
Cell a
8.6509
Å
Cell b
8.6509
Å
Cell c
8.6509
Å
α angle
35.04
°
β angle
35.04
°
γ angle
35.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Ga2Co
Th
4.00 · 57.1%
Ga
2.00 · 28.6%
Co
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2674
eV/atom
Formation energy
-0.1452
eV/atom
Corrected total energy
-43.8886
eV
Raw total energy
-43.8886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_35_spg166

Decomposition

Th7Co3 ThGa ThCo

Computed at

2024-05-28 18:21:55.712748

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: agm012946320).

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 agm012946320
data_agm012946320
_cell_length_a     8.65094
_cell_length_b     8.65094
_cell_length_c     8.65094
_cell_angle_alpha  35.04144
_cell_angle_beta   35.04144
_cell_angle_gamma  35.04144
_cell_volume       190.58706
_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 0.89011 0.89011 0.89011 1.00000
  Th2 Th 0.10989 0.10989 0.10989 1.00000
  Th3 Th 0.64012 0.64012 0.64012 1.00000
  Th4 Th 0.35988 0.35988 0.35988 1.00000
  Ga1 Ga 0.76372 0.76372 0.76372 1.00000
  Ga2 Ga 0.23628 0.23628 0.23628 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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