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Ce5TeOs2

Alexandria ALEX

Alex-ID: agm040188511 · Space group: I4/mcm (#140)

Basic Information

Formula
Ce5TeOs2
Alex-ID
agm040188511
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
414.08
ų
Cell a
8.6882
Å
Cell b
8.6882
Å
Cell c
8.6882
Å
α angle
126.05
°
β angle
126.05
°
γ angle
79.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5TeOs2
Ce
10.00 · 62.5%
Te
2.00 · 12.5%
Os
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.4597
eV/atom
Corrected total energy
-117.8965
eV
Raw total energy
-117.8965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
46.3628
Total magnetisation
6.9256
μB

Additional Information

Prototype ID

AB2C5_671_spg140

Decomposition

Ce4Os3 Ce7Os3 CeTe

Computed at

2025-01-16 19:03:40

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: agm040188511).

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 agm040188511
data_agm040188511
_cell_length_a     8.68818
_cell_length_b     8.68818
_cell_length_c     8.68818
_cell_angle_alpha  126.04789
_cell_angle_beta   126.04789
_cell_angle_gamma  79.80944
_cell_volume       414.08118
_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 0.20830 0.02268 0.50000 1.00000
  Ce2 Ce 0.47732 0.29170 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.00000 1.00000
  Ce5 Ce 0.52268 0.70830 0.50000 1.00000
  Ce6 Ce 0.70830 0.20830 0.18561 1.00000
  Ce7 Ce 0.02268 0.52268 0.81439 1.00000
  Ce8 Ce 0.29170 0.79170 0.81439 1.00000
  Ce9 Ce 0.97732 0.47732 0.18561 1.00000
  Ce10 Ce 0.79170 0.97732 0.50000 1.00000
  Te1 Te 0.25000 0.25000 0.00000 1.00000
  Te2 Te 0.75000 0.75000 0.00000 1.00000
  Os1 Os 0.85699 0.64301 0.50000 1.00000
  Os2 Os 0.64301 0.14301 0.78602 1.00000
  Os3 Os 0.35699 0.85699 0.21398 1.00000
  Os4 Os 0.14301 0.35699 0.50000 1.00000
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