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Th4C3O2

Alexandria ALEX

Alex-ID: agm005656936 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Th4C3O2
Alex-ID
agm005656936
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
331.68
ų
Cell a
6.2525
Å
Cell b
7.3892
Å
Cell c
7.3892
Å
α angle
76.32
°
β angle
89.45
°
γ angle
89.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4C3O2
Th
8.00 · 44.4%
C
6.00 · 33.3%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2364
eV/atom
Formation energy
-1.4142
eV/atom
Corrected total energy
-160.0104
eV
Raw total energy
-157.2013
eV

Electronic Structure

Indirect band gap
0.4177
eV
Direct band gap
0.4821
eV
DOS at Fermi level
0.0344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_14_spg15

Decomposition

Th6C5O ThC2 ThO2

Computed at

2023-06-26 19:58:07.090869

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: agm005656936).

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 agm005656936
data_agm005656936
_cell_length_a     6.25249
_cell_length_b     7.38915
_cell_length_c     7.38915
_cell_angle_alpha  76.32434
_cell_angle_beta   89.44764
_cell_angle_gamma  89.44764
_cell_volume       331.68037
_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 0.49780 0.25093 0.94393 1.00000
  Th2 Th 0.00220 0.05607 0.74907 1.00000
  Th3 Th 0.50220 0.74907 0.05607 1.00000
  Th4 Th 0.99780 0.94393 0.25093 1.00000
  Th5 Th 0.96355 0.44787 0.25558 1.00000
  Th6 Th 0.53645 0.74442 0.55213 1.00000
  Th7 Th 0.03645 0.55213 0.74442 1.00000
  Th8 Th 0.46355 0.25558 0.44787 1.00000
  C1 C 0.08607 0.24243 0.98575 1.00000
  C2 C 0.41393 0.01425 0.75757 1.00000
  C3 C 0.91393 0.75757 0.01425 1.00000
  C4 C 0.58607 0.98575 0.24243 1.00000
  C5 C 0.75000 0.40789 0.59211 1.00000
  C6 C 0.25000 0.59211 0.40789 1.00000
  O1 O 0.60413 0.42809 0.16483 1.00000
  O2 O 0.89587 0.83517 0.57191 1.00000
  O3 O 0.39587 0.57191 0.83517 1.00000
  O4 O 0.10413 0.16483 0.42809 1.00000
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