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Th6Ru2C3Se

Alexandria ALEX

Alex-ID: agm004599232 · Space group: C2/m (#12)

Basic Information

Formula
Th6Ru2C3Se
Alex-ID
agm004599232
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.67
ų
Cell a
3.8458
Å
Cell b
8.1258
Å
Cell c
8.9371
Å
α angle
107.38
°
β angle
102.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Ru2C3Se
Th
6.00 · 50.0%
Ru
2.00 · 16.7%
C
3.00 · 25.0%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
-0.5139
eV/atom
Corrected total energy
-100.4147
eV
Raw total energy
-100.4147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0491
eV
DOS at Fermi level
6.2666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Th3C2Se Th2C2Se Th6C5 ThRu

Computed at

2022-06-26 19:03:23.614185

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: agm004599232).

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 agm004599232
data_agm004599232
_cell_length_a     3.84584
_cell_length_b     8.12579
_cell_length_c     8.93712
_cell_angle_alpha  107.38306
_cell_angle_beta   102.42499
_cell_angle_gamma  90.00000
_cell_volume       259.67143
_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 0.32059 0.90863 0.64118 1.00000
  Th2 Th 0.65397 0.61630 0.30793 1.00000
  Th3 Th 0.67941 0.09137 0.35882 1.00000
  Th4 Th 0.00247 0.27738 0.00494 1.00000
  Th5 Th 0.99753 0.72262 0.99506 1.00000
  Th6 Th 0.34603 0.38370 0.69207 1.00000
  Ru1 Ru 0.81150 0.62063 0.62300 1.00000
  Ru2 Ru 0.18850 0.37937 0.37700 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.84279 0.14791 0.68558 1.00000
  C3 C 0.15721 0.85209 0.31442 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
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