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Th2Ga2Ru2C

Alexandria ALEX

Alex-ID: agm004554875 · Space group: C2/m (#12)

Basic Information

Formula
Th2Ga2Ru2C
Alex-ID
agm004554875
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.98
ų
Cell a
4.2969
Å
Cell b
6.0892
Å
Cell c
5.9893
Å
α angle
72.22
°
β angle
68.98
°
γ angle
69.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Ga2Ru2C
Th
2.00 · 28.6%
Ga
2.00 · 28.6%
Ru
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.5180
eV/atom
Corrected total energy
-52.3047
eV
Raw total energy
-52.3047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1336
eV
DOS at Fermi level
3.2458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_14_spg12

Decomposition

ThGaRu C

Computed at

2022-06-22 00:57:07.789601

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: agm004554875).

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 agm004554875
data_agm004554875
_cell_length_a     4.29695
_cell_length_b     6.08922
_cell_length_c     5.98932
_cell_angle_alpha  72.22247
_cell_angle_beta   68.97856
_cell_angle_gamma  69.33936
_cell_volume       133.97622
_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 0.55373 0.18088 0.71165 1.00000
  Th2 Th 0.44627 0.81912 0.28835 1.00000
  Ga1 Ga 0.15797 0.38707 0.29700 1.00000
  Ga2 Ga 0.84203 0.61293 0.70300 1.00000
  Ru1 Ru 0.19994 0.70113 0.89900 1.00000
  Ru2 Ru 0.80006 0.29887 0.10100 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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