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Te4Os5

Alexandria ALEX

Alex-ID: agm005504948 · Space group: I4/mmm (#139)

Basic Information

Formula
Te4Os5
Alex-ID
agm005504948
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
189.12
ų
Cell a
7.4779
Å
Cell b
7.4779
Å
Cell c
7.4779
Å
α angle
93.30
°
β angle
93.30
°
γ angle
152.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te4Os5
Te
4.00 · 44.4%
Os
5.00 · 55.6%

Energy & Stability

Energy above hull
0.7655
eV/atom
Formation energy
0.7109
eV/atom
Corrected total energy
-62.3177
eV
Raw total energy
-62.3177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
7.8985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_62_spg139

Decomposition

Te2Os Os

Computed at

2023-03-19 15:51:25.847758

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: agm005504948).

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 agm005504948
data_agm005504948
_cell_length_a     7.47788
_cell_length_b     7.47788
_cell_length_c     7.47788
_cell_angle_alpha  93.30081
_cell_angle_beta   93.30081
_cell_angle_gamma  152.23230
_cell_volume       189.12109
_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
  Te1 Te 0.28627 0.00000 0.28627 1.00000
  Te2 Te 0.71373 0.00000 0.71373 1.00000
  Te3 Te 0.00000 0.71373 0.71373 1.00000
  Te4 Te 0.00000 0.28627 0.28627 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.36357 0.63643 0.00000 1.00000
  Os3 Os 0.63643 0.36357 0.00000 1.00000
  Os4 Os 0.63643 0.63643 0.27285 1.00000
  Os5 Os 0.36357 0.36357 0.72715 1.00000
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