Navigation

HEAS Data Platform · Materials Science Database

Te2Os

Alexandria ALEX

Alex-ID: agm005462103 · Space group: I4/mcm (#140)

Basic Information

Formula
Te2Os
Alex-ID
agm005462103
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
133.50
ų
Cell a
5.5845
Å
Cell b
5.5845
Å
Cell c
5.5845
Å
α angle
107.35
°
β angle
107.35
°
γ angle
113.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2Os
Te
4.00 · 66.7%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6245
eV/atom
Formation energy
0.5426
eV/atom
Corrected total energy
-31.7709
eV
Raw total energy
-31.7709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0418
eV
DOS at Fermi level
4.7227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Te2Os

Computed at

2023-03-22 00:52:47.094793

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: agm005462103).

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 agm005462103
data_agm005462103
_cell_length_a     5.58453
_cell_length_b     5.58453
_cell_length_c     5.58453
_cell_angle_alpha  107.35399
_cell_angle_beta   107.35399
_cell_angle_gamma  113.79411
_cell_volume       133.49516
_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 0.17700 0.32300 0.50000 1.00000
  Te2 Te 0.82300 0.67700 0.50000 1.00000
  Te3 Te 0.67700 0.17700 0.85400 1.00000
  Te4 Te 0.32300 0.82300 0.14600 1.00000
  Os1 Os 0.75000 0.75000 0.00000 1.00000
  Os2 Os 0.25000 0.25000 0.00000 1.00000
Get direct link