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Ce3Th5Sb8

Alexandria ALEX

Alex-ID: agm005719082 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Th5Sb8
Alex-ID
agm005719082
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
517.26
ų
Cell a
9.0022
Å
Cell b
9.0022
Å
Cell c
9.0186
Å
α angle
60.06
°
β angle
60.06
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Th5Sb8
Ce
3.00 · 18.8%
Th
5.00 · 31.3%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.9730
eV/atom
Corrected total energy
-103.4614
eV
Raw total energy
-103.4614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0700
Total magnetisation
2.8114
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

CeTh2Sb3 CeThSb2

Computed at

2023-06-30 16:12:41.533675

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: agm005719082).

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 agm005719082
data_agm005719082
_cell_length_a     9.00216
_cell_length_b     9.00216
_cell_length_c     9.01860
_cell_angle_alpha  60.06028
_cell_angle_beta   60.06029
_cell_angle_gamma  60.00000
_cell_volume       517.26478
_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 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.00000 0.50000 0.00000 1.00000
  Th5 Th 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.24999 0.24999 0.74888 1.00000
  Sb2 Sb 0.24999 0.75113 0.74888 1.00000
  Sb3 Sb 0.75113 0.24999 0.74888 1.00000
  Sb4 Sb 0.75037 0.75037 0.74889 1.00000
  Sb5 Sb 0.75001 0.75001 0.25112 1.00000
  Sb6 Sb 0.75001 0.24887 0.25112 1.00000
  Sb7 Sb 0.24887 0.75001 0.25112 1.00000
  Sb8 Sb 0.24963 0.24963 0.25111 1.00000
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