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Ce4Th3

Alexandria ALEX

Alex-ID: agm014637877 · Space group: P1 (#1)

Basic Information

Formula
Ce4Th3
Alex-ID
agm014637877
Elements
2
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
406.93
ų
Cell a
6.9049
Å
Cell b
7.6992
Å
Cell c
8.4582
Å
α angle
111.20
°
β angle
90.06
°
γ angle
102.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Th3
Ce
8.00 · 57.1%
Th
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
0.0212
eV/atom
Corrected total energy
-91.7085
eV
Raw total energy
-91.7085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
30.1620
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

A3B4_386_spg148

Decomposition

Ce3Th CeTh3

Computed at

2025-01-14 10:29:59

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: agm014637877).

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 agm014637877
data_agm014637877
_cell_length_a     6.90492
_cell_length_b     7.69920
_cell_length_c     8.45820
_cell_angle_alpha  111.20022
_cell_angle_beta   90.05990
_cell_angle_gamma  102.93238
_cell_volume       406.92618
_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 0.30389 0.08878 0.96346 1.00000
  Ce2 Ce 0.44690 0.65959 0.82073 1.00000
  Ce3 Ce 0.09043 0.23371 0.68126 1.00000
  Ce4 Ce 0.51710 0.94614 0.24729 1.00000
  Ce5 Ce 0.58951 0.23340 0.67943 1.00000
  Ce6 Ce 0.01765 0.94625 0.24888 1.00000
  Ce7 Ce 0.16082 0.51881 0.10865 1.00000
  Ce8 Ce 0.87350 0.37244 0.39304 1.00000
  Th1 Th 0.80425 0.09004 0.96551 1.00000
  Th2 Th 0.37253 0.37147 0.39293 1.00000
  Th3 Th 0.94885 0.65861 0.82081 1.00000
  Th4 Th 0.65901 0.51920 0.10782 1.00000
  Th5 Th 0.73262 0.80576 0.53567 1.00000
  Th6 Th 0.23293 0.80581 0.53450 1.00000
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