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Th2(Ga2Co)3

Alexandria ALEX

Alex-ID: agm003349862 · Space group: P-62m (#189)

Basic Information

Formula
Th2(Ga2Co)3
Alex-ID
agm003349862
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
196.11
ų
Cell a
4.0059
Å
Cell b
7.5185
Å
Cell c
7.5185
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2(Ga2Co)3
Th
2.00 · 18.2%
Ga
6.00 · 54.5%
Co
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1059
eV/atom
Formation energy
-0.3772
eV/atom
Corrected total energy
-58.5407
eV
Raw total energy
-58.5407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7465
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C6_14_spg189

Decomposition

Th2Ga5Co3 ThGa4Co GaCo

Computed at

2022-02-02 16:28:39.332873

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: agm003349862).

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 agm003349862
data_agm003349862
_cell_length_a     4.00592
_cell_length_b     7.51846
_cell_length_c     7.51846
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.10565
_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 0.00000 0.66667 0.33333 1.00000
  Th2 Th 0.00000 0.33333 0.66667 1.00000
  Ga1 Ga 0.50000 0.69894 0.69894 1.00000
  Ga2 Ga 0.50000 0.00000 0.30106 1.00000
  Ga3 Ga 0.00000 0.19897 0.19897 1.00000
  Ga4 Ga 0.00000 0.80103 0.00000 1.00000
  Ga5 Ga 0.50000 0.30106 0.00000 1.00000
  Ga6 Ga 0.00000 0.00000 0.80103 1.00000
  Co1 Co 0.50000 0.37753 0.37753 1.00000
  Co2 Co 0.50000 0.62247 0.00000 1.00000
  Co3 Co 0.50000 0.00000 0.62247 1.00000
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