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Ce3ThC2

Alexandria ALEX

Alex-ID: agm005692203 · Space group: C2/m (#12)

Basic Information

Formula
Ce3ThC2
Alex-ID
agm005692203
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.21
ų
Cell a
3.5718
Å
Cell b
7.3178
Å
Cell c
11.3628
Å
α angle
79.50
°
β angle
80.96
°
γ angle
75.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3ThC2
Ce
6.00 · 50.0%
Th
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-0.1389
eV/atom
Corrected total energy
-89.0107
eV
Raw total energy
-89.0107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
25.9459
Total magnetisation
5.3934
μB

Additional Information

Prototype ID

AB2C3_1487_spg12

Decomposition

Ce2ThC2 Ce

Computed at

2023-08-07 09:35:26.106374

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: agm005692203).

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 agm005692203
data_agm005692203
_cell_length_a     3.57175
_cell_length_b     7.31782
_cell_length_c     11.36283
_cell_angle_alpha  79.50364
_cell_angle_beta   80.95743
_cell_angle_gamma  75.87460
_cell_volume       281.21083
_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
  Ce1 Ce 0.13805 0.95994 0.76396 1.00000
  Ce2 Ce 0.86195 0.04006 0.23604 1.00000
  Ce3 Ce 0.36165 0.28920 0.98751 1.00000
  Ce4 Ce 0.63835 0.71080 0.01249 1.00000
  Ce5 Ce 0.63828 0.20680 0.51665 1.00000
  Ce6 Ce 0.36172 0.79320 0.48335 1.00000
  Th1 Th 0.86458 0.53766 0.73319 1.00000
  Th2 Th 0.13542 0.46234 0.26681 1.00000
  C1 C 0.25193 0.62284 0.87330 1.00000
  C2 C 0.74807 0.37716 0.12670 1.00000
  C3 C 0.75122 0.87288 0.62469 1.00000
  C4 C 0.24878 0.12712 0.37531 1.00000
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