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Ce3(ThC2)2

Alexandria ALEX

Alex-ID: agm005689606 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce3(ThC2)2
Alex-ID
agm005689606
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
184.94
ų
Cell a
3.6991
Å
Cell b
3.6991
Å
Cell c
15.6071
Å
α angle
90.03
°
β angle
89.97
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(ThC2)2
Ce
3.00 · 33.3%
Th
2.00 · 22.2%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-0.1822
eV/atom
Corrected total energy
-71.1816
eV
Raw total energy
-71.1816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
11.1756
Total magnetisation
1.5494
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Ce2ThC2 Th6C5 Ce2C3

Computed at

2023-06-26 20:01:45.618481

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: agm005689606).

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 agm005689606
data_agm005689606
_cell_length_a     3.69905
_cell_length_b     3.69905
_cell_length_c     15.60714
_cell_angle_alpha  90.03024
_cell_angle_beta   89.96976
_cell_angle_gamma  120.00221
_cell_volume       184.93745
_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 0.66601 0.33399 0.38544 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.33399 0.66601 0.61456 1.00000
  Th1 Th 0.66703 0.33297 0.80608 1.00000
  Th2 Th 0.33297 0.66703 0.19392 1.00000
  C1 C 0.33356 0.66644 0.90054 1.00000
  C2 C 0.99941 0.00059 0.30731 1.00000
  C3 C 0.00059 0.99941 0.69269 1.00000
  C4 C 0.66644 0.33356 0.09946 1.00000
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