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Ce4Th3Se8

Alexandria ALEX

Alex-ID: agm005700546 · Space group: C2/m (#12)

Basic Information

Formula
Ce4Th3Se8
Alex-ID
agm005700546
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
413.87
ų
Cell a
8.3575
Å
Cell b
8.3711
Å
Cell c
8.3711
Å
α angle
89.93
°
β angle
120.04
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Th3Se8
Ce
4.00 · 26.7%
Th
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-1.7239
eV/atom
Corrected total energy
-99.7859
eV
Raw total energy
-99.7859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
25.9075
Total magnetisation
3.3993
μB

Additional Information

Prototype ID

A3B4C8_84_spg12

Decomposition

Th2Se3 Ce7ThSe8 CeThSe2

Computed at

2023-06-29 19:11:35.671649

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: agm005700546).

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 agm005700546
data_agm005700546
_cell_length_a     8.35745
_cell_length_b     8.37108
_cell_length_c     8.37108
_cell_angle_alpha  89.92844
_cell_angle_beta   120.04016
_cell_angle_gamma  120.04016
_cell_volume       413.87131
_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 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.51541 0.25744 0.25744 1.00000
  Se2 Se 1.00000 0.74424 0.25576 1.00000
  Se3 Se 0.99963 0.25441 0.25441 1.00000
  Se4 Se 0.50000 0.75098 0.24902 1.00000
  Se5 Se 0.50000 0.24902 0.75098 1.00000
  Se6 Se 0.00037 0.74559 0.74559 1.00000
  Se7 Se 0.00000 0.25576 0.74424 1.00000
  Se8 Se 0.48459 0.74256 0.74256 1.00000
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