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Ce6SbTe5

Alexandria ALEX

Alex-ID: agm003676957 · Space group: C2/m (#12)

Basic Information

Formula
Ce6SbTe5
Alex-ID
agm003676957
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.58
ų
Cell a
7.8242
Å
Cell b
7.7312
Å
Cell c
7.7945
Å
α angle
60.27
°
β angle
80.40
°
γ angle
70.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6SbTe5
Ce
6.00 · 50.0%
Sb
1.00 · 8.3%
Te
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3196
eV/atom
Corrected total energy
-71.2690
eV
Raw total energy
-71.2690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
43.6272
Total magnetisation
6.7584
μB

Additional Information

Prototype ID

AB5C6_78_spg12

Decomposition

Ce6SbTe5

Computed at

2022-04-10 03:19:40.061087

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: agm003676957).

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 agm003676957
data_agm003676957
_cell_length_a     7.82420
_cell_length_b     7.73115
_cell_length_c     7.79448
_cell_angle_alpha  60.26841
_cell_angle_beta   80.40056
_cell_angle_gamma  70.35142
_cell_volume       385.58165
_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 0.75156 0.08288 0.33108 1.00000
  Ce2 Ce 0.24844 0.58603 0.33108 1.00000
  Ce3 Ce 0.24892 0.24816 1.00000 1.00000
  Ce4 Ce 0.75108 0.75184 0.00000 1.00000
  Ce5 Ce 0.75156 0.41397 0.66892 1.00000
  Ce6 Ce 0.24844 0.91712 0.66892 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.16736 0.66528 1.00000
  Te2 Te 1.00000 0.33342 0.33316 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Te4 Te 0.00000 0.66658 0.66684 1.00000
  Te5 Te 0.50000 0.83264 0.33472 1.00000
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