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Ce5Th

Alexandria ALEX

Alex-ID: agm063754071 · Space group: Pmmm (#47)

Basic Information

Formula
Ce5Th
Alex-ID
agm063754071
Elements
2
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
163.77
ų
Cell a
3.3972
Å
Cell b
4.7405
Å
Cell c
10.1691
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Th
Ce
5.00 · 83.3%
Th
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
0.0146
eV/atom
Corrected total energy
-37.0043
eV
Raw total energy
-37.0043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
13.7078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1_spg38

Decomposition

Ce3Th Ce

Computed at

2025-02-06 23:24:14

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: agm063754071).

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 agm063754071
data_agm063754071
_cell_length_a     3.39723
_cell_length_b     4.74046
_cell_length_c     10.16906
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.76680
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.16324 1.00000
  Ce3 Ce 0.50000 0.50000 0.83676 1.00000
  Ce4 Ce 0.00000 0.00000 0.67214 1.00000
  Ce5 Ce 0.00000 0.00000 0.32786 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
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