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Ce3Te2As

Alexandria ALEX

Alex-ID: agm030692836 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Te2As
Alex-ID
agm030692836
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.13
ų
Cell a
9.8576
Å
Cell b
9.8576
Å
Cell c
8.8704
Å
α angle
76.65
°
β angle
103.35
°
γ angle
154.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Te2As
Ce
6.00 · 50.0%
Te
4.00 · 33.3%
As
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.3979
eV/atom
Corrected total energy
-74.2442
eV
Raw total energy
-74.2442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
39.5157
Total magnetisation
-1.9371
μB

Additional Information

Prototype ID

AB2C3_32_spg12

Decomposition

Ce5Te4As Ce2TeAs

Computed at

2025-01-20 13:59:47

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: agm030692836).

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 agm030692836
data_agm030692836
_cell_length_a     9.85764
_cell_length_b     9.85764
_cell_length_c     8.87035
_cell_angle_alpha  76.65215
_cell_angle_beta   103.34785
_cell_angle_gamma  154.37915
_cell_volume       362.12641
_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 0.33071 0.66929 0.39582 1.00000
  Ce2 Ce 0.67249 0.32751 0.06967 1.00000
  Ce3 Ce 0.66929 0.33071 0.60418 1.00000
  Ce4 Ce 0.00946 0.99054 0.75498 1.00000
  Ce5 Ce 0.99054 0.00946 0.24502 1.00000
  Ce6 Ce 0.32751 0.67249 0.93033 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.83744 0.16256 0.66761 1.00000
  Te4 Te 0.16256 0.83744 0.33239 1.00000
  As1 As 0.83170 0.16830 0.16498 1.00000
  As2 As 0.16830 0.83170 0.83502 1.00000
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