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CeTh2

Alexandria ALEX

Alex-ID: agm017252041 · Space group: Imma (#74)

Basic Information

Formula
CeTh2
Alex-ID
agm017252041
Elements
2
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
365.49
ų
Cell a
9.2985
Å
Cell b
9.2985
Å
Cell c
9.2985
Å
α angle
149.17
°
β angle
115.77
°
γ angle
72.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTh2
Ce
4.00 · 33.3%
Th
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
0.0142
eV/atom
Corrected total energy
-82.9440
eV
Raw total energy
-82.9440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
21.2130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_9122_spg74

Decomposition

Ce3Th CeTh3

Computed at

2025-04-15 05:10:44

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: agm017252041).

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 agm017252041
data_agm017252041
_cell_length_a     9.29852
_cell_length_b     9.29852
_cell_length_c     9.29852
_cell_angle_alpha  149.16730
_cell_angle_beta   115.76819
_cell_angle_gamma  72.93846
_cell_volume       365.48655
_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 0.41583 0.16583 0.25000 1.00000
  Ce2 Ce 0.75078 0.50078 0.25000 1.00000
  Ce3 Ce 0.58417 0.83417 0.75000 1.00000
  Ce4 Ce 0.24922 0.49922 0.75000 1.00000
  Th1 Th 0.17003 0.66639 0.50364 1.00000
  Th2 Th 0.33725 0.33361 0.00364 1.00000
  Th3 Th 0.50000 0.00000 0.50000 1.00000
  Th4 Th 0.82997 0.33361 0.49636 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
  Th6 Th 0.66275 0.66639 0.99636 1.00000
  Th7 Th 0.08336 0.83336 0.25000 1.00000
  Th8 Th 0.91664 0.16664 0.75000 1.00000
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