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Th6C5Se

Alexandria ALEX

Alex-ID: agm003676523 · Space group: C2/m (#12)

Basic Information

Formula
Th6C5Se
Alex-ID
agm003676523
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.03
ų
Cell a
6.6987
Å
Cell b
6.7297
Å
Cell c
6.7214
Å
α angle
59.96
°
β angle
80.31
°
γ angle
70.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6C5Se
Th
6.00 · 50.0%
C
5.00 · 41.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.5005
eV/atom
Corrected total energy
-100.1503
eV
Raw total energy
-100.1503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
4.8823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Th3C2Se Th2C2Se Th6C5

Computed at

2022-04-09 19:36:11.520815

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: agm003676523).

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 agm003676523
data_agm003676523
_cell_length_a     6.69874
_cell_length_b     6.72974
_cell_length_c     6.72140
_cell_angle_alpha  59.95891
_cell_angle_beta   80.30908
_cell_angle_gamma  70.35150
_cell_volume       247.02898
_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 0.74140 0.08741 0.35853 1.00000
  Th2 Th 0.25860 0.55406 0.35853 1.00000
  Th3 Th 0.26796 0.26715 1.00000 1.00000
  Th4 Th 0.73204 0.73285 0.00000 1.00000
  Th5 Th 0.74140 0.44594 0.64147 1.00000
  Th6 Th 0.25860 0.91259 0.64147 1.00000
  C1 C 0.50000 0.16667 0.66665 1.00000
  C2 C 1.00000 0.33241 0.33518 1.00000
  C3 C 0.50000 0.50000 0.00000 1.00000
  C4 C 0.00000 0.66759 0.66482 1.00000
  C5 C 0.50000 0.83333 0.33335 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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