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Ce17Th

Alexandria ALEX

Alex-ID: agm063563103 · Space group: C2/m (#12)

Basic Information

Formula
Ce17Th
Alex-ID
agm063563103
Elements
2
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
482.07
ų
Cell a
5.8151
Å
Cell b
5.8151
Å
Cell c
16.5757
Å
α angle
86.67
°
β angle
86.67
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce17Th
Ce
17.00 · 94.4%
Th
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
0.0372
eV/atom
Corrected total energy
-107.6278
eV
Raw total energy
-107.6278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
47.5350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB17_3_spg12

Decomposition

Ce3Th Ce

Computed at

2024-11-09 17:58:29.395223

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: agm063563103).

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 agm063563103
data_agm063563103
_cell_length_a     5.81510
_cell_length_b     5.81510
_cell_length_c     16.57570
_cell_angle_alpha  86.67150
_cell_angle_beta   86.67150
_cell_angle_gamma  120.01297
_cell_volume       482.07112
_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 0.50000 0.50000 1.00000
  Ce2 Ce 0.83341 0.16659 0.50000 1.00000
  Ce3 Ce 0.16659 0.83341 0.50000 1.00000
  Ce4 Ce 0.33334 0.66666 0.00000 1.00000
  Ce5 Ce 0.66666 0.33334 0.00000 1.00000
  Ce6 Ce 0.88757 0.88757 0.33501 1.00000
  Ce7 Ce 0.11243 0.11243 0.66499 1.00000
  Ce8 Ce 0.71670 0.71670 0.83107 1.00000
  Ce9 Ce 0.28330 0.28330 0.16893 1.00000
  Ce10 Ce 0.05606 0.39530 0.83096 1.00000
  Ce11 Ce 0.60470 0.94394 0.16904 1.00000
  Ce12 Ce 0.39530 0.05606 0.83096 1.00000
  Ce13 Ce 0.94394 0.60470 0.16904 1.00000
  Ce14 Ce 0.77957 0.44631 0.66369 1.00000
  Ce15 Ce 0.44631 0.77957 0.66369 1.00000
  Ce16 Ce 0.55369 0.22043 0.33631 1.00000
  Ce17 Ce 0.22043 0.55369 0.33631 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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