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Ce5ThSb6

Alexandria ALEX

Alex-ID: agm006128201 · Space group: C2/m (#12)

Basic Information

Formula
Ce5ThSb6
Alex-ID
agm006128201
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.85
ų
Cell a
7.7967
Å
Cell b
7.8005
Å
Cell c
7.8127
Å
α angle
60.05
°
β angle
80.36
°
γ angle
70.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5ThSb6
Sb
6.00 · 50.0%
Th
1.00 · 8.3%
Ce
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0303
eV/atom
Corrected total energy
-74.1899
eV
Raw total energy
-74.1899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
34.1980
Total magnetisation
4.5000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Ce5ThSb6

Computed at

2023-09-05 18:18:56.270397

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: agm006128201).

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 agm006128201
data_agm006128201
_cell_length_a     7.79667
_cell_length_b     7.80054
_cell_length_c     7.81271
_cell_angle_alpha  60.05149
_cell_angle_beta   80.35917
_cell_angle_gamma  70.39918
_cell_volume       387.85261
_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
  Sb1 Sb 0.74974 0.08360 0.33344 1.00000
  Sb2 Sb 0.25026 0.58296 0.33344 1.00000
  Sb3 Sb 0.25016 0.25010 0.00000 1.00000
  Sb4 Sb 0.74984 0.74990 1.00000 1.00000
  Sb5 Sb 0.74974 0.41704 0.66656 1.00000
  Sb6 Sb 0.25026 0.91640 0.66656 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.16682 0.66636 1.00000
  Ce2 Ce 1.00000 0.33321 0.33358 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.66679 0.66642 1.00000
  Ce5 Ce 0.50000 0.83318 0.33364 1.00000
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