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Ce2Th5U2

Alexandria ALEX

Alex-ID: agm009794739 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Th5U2
Alex-ID
agm009794739
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.45
ų
Cell a
5.9694
Å
Cell b
5.9694
Å
Cell c
14.4601
Å
α angle
66.34
°
β angle
66.34
°
γ angle
33.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Th5U2
Ce
2.00 · 22.2%
Th
5.00 · 55.6%
U
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2334
eV/atom
Formation energy
0.2119
eV/atom
Corrected total energy
-69.6485
eV
Raw total energy
-69.6485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
23.5973
Total magnetisation
4.1289
μB

Additional Information

Prototype ID

A2B2C5_164_spg12

Decomposition

Ce3Th CeTh3 U

Computed at

2024-06-24 11:21:43.378903

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: agm009794739).

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 agm009794739
data_agm009794739
_cell_length_a     5.96944
_cell_length_b     5.96944
_cell_length_c     14.46005
_cell_angle_alpha  66.33785
_cell_angle_beta   66.33785
_cell_angle_gamma  33.23659
_cell_volume       256.45426
_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 0.66148 0.66148 0.77072 1.00000
  Ce2 Ce 0.33852 0.33852 0.22928 1.00000
  Th1 Th 0.66303 0.66303 0.44568 1.00000
  Th2 Th 0.33697 0.33697 0.55432 1.00000
  Th3 Th 0.66815 0.66815 0.11810 1.00000
  Th4 Th 0.33185 0.33185 0.88190 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
  U1 U 0.99743 0.99743 0.33625 1.00000
  U2 U 0.00257 0.00257 0.66375 1.00000
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