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Te5Os4

Alexandria ALEX

Alex-ID: agm005503977 · Space group: I4/mmm (#139)

Basic Information

Formula
Te5Os4
Alex-ID
agm005503977
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
198.44
ų
Cell a
7.5441
Å
Cell b
7.5441
Å
Cell c
7.5441
Å
α angle
93.47
°
β angle
93.47
°
γ angle
151.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te5Os4
Te
5.00 · 55.6%
Os
4.00 · 44.4%

Energy & Stability

Energy above hull
1.1840
eV/atom
Formation energy
1.1156
eV/atom
Corrected total energy
-50.5867
eV
Raw total energy
-50.5867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8177
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Te2Os Os

Computed at

2023-03-20 08:57:35.799399

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: agm005503977).

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 agm005503977
data_agm005503977
_cell_length_a     7.54405
_cell_length_b     7.54405
_cell_length_c     7.54405
_cell_angle_alpha  93.46860
_cell_angle_beta   93.46860
_cell_angle_gamma  151.52160
_cell_volume       198.43746
_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 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.33063 0.66937 0.00000 1.00000
  Te3 Te 0.66937 0.33063 0.00000 1.00000
  Te4 Te 0.66937 0.66937 0.33874 1.00000
  Te5 Te 0.33063 0.33063 0.66126 1.00000
  Os1 Os 0.37320 0.00000 0.37320 1.00000
  Os2 Os 0.62680 0.00000 0.62680 1.00000
  Os3 Os 0.00000 0.62680 0.62680 1.00000
  Os4 Os 0.00000 0.37320 0.37320 1.00000
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