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Ce3SbTe2

Alexandria ALEX

Alex-ID: agm005651035 · Space group: Immm (#71)

Basic Information

Formula
Ce3SbTe2
Alex-ID
agm005651035
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
193.20
ų
Cell a
4.4830
Å
Cell b
6.3611
Å
Cell c
7.8128
Å
α angle
114.02
°
β angle
106.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3SbTe2
Ce
3.00 · 50.0%
Sb
1.00 · 16.7%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2750
eV/atom
Corrected total energy
-35.8573
eV
Raw total energy
-35.8573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
21.0540
Total magnetisation
3.3116
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

Ce3SbTe2

Computed at

2023-08-24 17:58:36.231500

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: agm005651035).

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 agm005651035
data_agm005651035
_cell_length_a     4.48302
_cell_length_b     6.36106
_cell_length_c     7.81281
_cell_angle_alpha  114.02222
_cell_angle_beta   106.67244
_cell_angle_gamma  89.99999
_cell_volume       193.19947
_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 0.00000 1.00000
  Ce2 Ce 0.16438 0.16440 0.32880 1.00000
  Ce3 Ce 0.83562 0.83560 0.67120 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.16748 0.66747 0.33493 1.00000
  Te2 Te 0.83252 0.33253 0.66507 1.00000
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