Navigation

HEAS Data Platform · Materials Science Database

Ce2Th5

Alexandria ALEX

Alex-ID: agm007802978 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Th5
Alex-ID
agm007802978
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.51
ų
Cell a
7.8749
Å
Cell b
7.8749
Å
Cell c
8.6120
Å
α angle
68.58
°
β angle
111.42
°
γ angle
154.33
°

Composition

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

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
0.0182
eV/atom
Corrected total energy
-48.8522
eV
Raw total energy
-48.8522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
13.2623
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B5_8_spg2

Decomposition

Ce3Th CeTh3

Computed at

2025-06-22 09:05:56

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: agm007802978).

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 agm007802978
data_agm007802978
_cell_length_a     7.87489
_cell_length_b     7.87489
_cell_length_c     8.61200
_cell_angle_alpha  68.57582
_cell_angle_beta   111.42418
_cell_angle_gamma  154.32871
_cell_volume       214.51146
_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 0.14406 0.85594 0.42997 1.00000
  Ce2 Ce 0.85594 0.14406 0.57003 1.00000
  Th1 Th 0.71452 0.28548 0.14394 1.00000
  Th2 Th 0.28548 0.71452 0.85606 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.42968 0.57032 0.28809 1.00000
  Th5 Th 0.57032 0.42968 0.71191 1.00000
Get direct link