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Ce2Te3

Alexandria ALEX

Alex-ID: agm010153586 · Space group: Pnma (#62)

Basic Information

Formula
Ce2Te3
Alex-ID
agm010153586
Elements
2
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
652.87
ų
Cell a
4.4858
Å
Cell b
8.3751
Å
Cell c
17.3779
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Te3
Ce
8.00 · 40.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-1.3749
eV/atom
Corrected total energy
-112.6701
eV
Raw total energy
-112.6701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
54.4258
Total magnetisation
7.7946
μB

Additional Information

Prototype ID

A2B3_3748_spg62

Decomposition

Ce2Te3

Computed at

2024-04-11 02:34:05.474412

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: agm010153586).

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 agm010153586
data_agm010153586
_cell_length_a     4.48577
_cell_length_b     8.37509
_cell_length_c     17.37793
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       652.86667
_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 0.25000 0.23490 0.04097 1.00000
  Ce2 Ce 0.25000 0.73490 0.45903 1.00000
  Ce3 Ce 0.75000 0.76510 0.95903 1.00000
  Ce4 Ce 0.75000 0.26510 0.54097 1.00000
  Ce5 Ce 0.25000 0.87400 0.70537 1.00000
  Ce6 Ce 0.25000 0.37400 0.79463 1.00000
  Ce7 Ce 0.75000 0.12600 0.29463 1.00000
  Ce8 Ce 0.75000 0.62600 0.20537 1.00000
  Te1 Te 0.25000 0.99770 0.89118 1.00000
  Te2 Te 0.25000 0.49770 0.60882 1.00000
  Te3 Te 0.75000 0.00230 0.10882 1.00000
  Te4 Te 0.75000 0.50230 0.39118 1.00000
  Te5 Te 0.25000 0.84263 0.28048 1.00000
  Te6 Te 0.25000 0.34263 0.21952 1.00000
  Te7 Te 0.75000 0.15737 0.71952 1.00000
  Te8 Te 0.75000 0.65737 0.78048 1.00000
  Te9 Te 0.25000 0.62301 0.06858 1.00000
  Te10 Te 0.25000 0.12301 0.43142 1.00000
  Te11 Te 0.75000 0.37699 0.93142 1.00000
  Te12 Te 0.75000 0.87699 0.56858 1.00000
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