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Ce2Th5

Alexandria ALEX

Alex-ID: agm009277697 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Th5
Alex-ID
agm009277697
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.28
ų
Cell a
7.8564
Å
Cell b
7.8564
Å
Cell c
8.6208
Å
α angle
68.70
°
β angle
111.30
°
γ angle
154.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Th5
Ce
2.00 · 28.6%
Th
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
0.0164
eV/atom
Corrected total energy
-48.8649
eV
Raw total energy
-48.8649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
12.9343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_8_spg2

Decomposition

Ce3Th CeTh3

Computed at

2025-05-01 10:33:53

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: agm009277697).

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 agm009277697
data_agm009277697
_cell_length_a     7.85638
_cell_length_b     7.85638
_cell_length_c     8.62080
_cell_angle_alpha  68.70069
_cell_angle_beta   111.29931
_cell_angle_gamma  154.28190
_cell_volume       214.27572
_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 0.57175 0.42825 0.71648 1.00000
  Ce2 Ce 0.42825 0.57175 0.28352 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.14139 0.85861 0.42923 1.00000
  Th3 Th 0.85861 0.14139 0.57077 1.00000
  Th4 Th 0.28440 0.71560 0.85466 1.00000
  Th5 Th 0.71560 0.28440 0.14534 1.00000
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