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Ce6ThCd2

Alexandria ALEX

Alex-ID: agm005690756 · Space group: C2/m (#12)

Basic Information

Formula
Ce6ThCd2
Alex-ID
agm005690756
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.99
ų
Cell a
3.3860
Å
Cell b
8.4311
Å
Cell c
9.4407
Å
α angle
63.48
°
β angle
86.58
°
γ angle
82.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6ThCd2
Ce
6.00 · 66.7%
Th
1.00 · 11.1%
Cd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
0.0072
eV/atom
Corrected total energy
-44.8077
eV
Raw total energy
-44.8077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
21.4974
Total magnetisation
0.3023
μB

Additional Information

Prototype ID

AB2C6_733_spg12

Decomposition

Ce3Th Ce2Cd3 Ce

Computed at

2023-07-06 16:22:36.703020

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: agm005690756).

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 agm005690756
data_agm005690756
_cell_length_a     3.38598
_cell_length_b     8.43108
_cell_length_c     9.44072
_cell_angle_alpha  63.47911
_cell_angle_beta   86.58438
_cell_angle_gamma  82.33214
_cell_volume       238.99231
_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 0.09853 0.81553 0.67217 1.00000
  Ce2 Ce 0.90147 0.18447 0.32783 1.00000
  Ce3 Ce 0.34287 0.33998 1.00000 1.00000
  Ce4 Ce 0.09854 0.48770 0.32783 1.00000
  Ce5 Ce 0.90146 0.51230 0.67217 1.00000
  Ce6 Ce 0.65713 0.66002 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.82903 0.34194 1.00000
  Cd2 Cd 0.50000 0.17097 0.65806 1.00000
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