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Th3Ga3Co2Ru

Alexandria ALEX

Alex-ID: agm034294857 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Th3Ga3Co2Ru
Alex-ID
agm034294857
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
175.96
ų
Cell a
7.2362
Å
Cell b
7.2362
Å
Cell c
3.8803
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Ga3Co2Ru
Th
3.00 · 33.3%
Ga
3.00 · 33.3%
Co
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.5449
eV/atom
Corrected total energy
-59.7823
eV
Raw total energy
-59.7823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_47_spg189

Decomposition

Th3Ga3CoRu2 ThGaCo

Computed at

2024-12-21 00:46:05

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: agm034294857).

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 agm034294857
data_agm034294857
_cell_length_a     7.23615
_cell_length_b     7.23615
_cell_length_c     3.88028
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       175.95826
_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 0.58055 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.58055 0.50000 1.00000
  Th3 Th 0.41945 0.41945 0.50000 1.00000
  Ga1 Ga 0.75440 0.75440 0.00000 1.00000
  Ga2 Ga 0.00000 0.24560 0.00000 1.00000
  Ga3 Ga 0.24560 0.00000 0.00000 1.00000
  Co1 Co 0.66667 0.33333 0.00000 1.00000
  Co2 Co 0.33333 0.66667 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
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