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Th2Ga8Ru

Alexandria ALEX

Alex-ID: agm005886643 · Space group: P4/mmm (#123)

Basic Information

Formula
Th2Ga8Ru
Alex-ID
agm005886643
Elements
3
Sites
11
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
224.12
ų
Cell a
4.4187
Å
Cell b
4.4187
Å
Cell c
11.4788
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Ga8Ru
Ru
1.00 · 9.1%
Ga
8.00 · 72.7%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.4732
eV/atom
Corrected total energy
-53.5608
eV
Raw total energy
-53.5608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_15_spg123

Decomposition

Th4Ga16Ru3 ThGa3 Ga3Ru

Computed at

2023-10-18 12:59:34.239451

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: agm005886643).

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 agm005886643
data_agm005886643
_cell_length_a     4.41872
_cell_length_b     4.41872
_cell_length_c     11.47876
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.12391
_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
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Ga3 Ga 0.50000 0.50000 0.30585 1.00000
  Ga4 Ga 0.50000 0.50000 0.69415 1.00000
  Ga5 Ga 0.00000 0.50000 0.11448 1.00000
  Ga6 Ga 0.50000 0.00000 0.11448 1.00000
  Ga7 Ga 0.00000 0.50000 0.88552 1.00000
  Ga8 Ga 0.50000 0.00000 0.88552 1.00000
  Th1 Th 0.00000 0.00000 0.30387 1.00000
  Th2 Th 0.00000 0.00000 0.69613 1.00000
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