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Te2Os

Alexandria ALEX

Alex-ID: agm005509229 · Space group: Pnma (#62)

Basic Information

Formula
Te2Os
Alex-ID
agm005509229
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
274.74
ų
Cell a
4.4809
Å
Cell b
7.0719
Å
Cell c
8.6700
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2Os
Te
8.00 · 66.7%
Os
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4453
eV/atom
Formation energy
0.3633
eV/atom
Corrected total energy
-65.6931
eV
Raw total energy
-65.6931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0377
eV
DOS at Fermi level
9.1748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_142_spg62

Decomposition

Te2Os

Computed at

2023-05-04 16:14:54

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: agm005509229).

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 agm005509229
data_agm005509229
_cell_length_a     4.48094
_cell_length_b     7.07189
_cell_length_c     8.67000
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.74160
_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 0.25000 0.96171 0.86164 1.00000
  Te2 Te 0.75000 0.53829 0.36164 1.00000
  Te3 Te 0.25000 0.46171 0.63836 1.00000
  Te4 Te 0.75000 0.03829 0.13836 1.00000
  Te5 Te 0.25000 0.12277 0.39094 1.00000
  Te6 Te 0.75000 0.37723 0.89094 1.00000
  Te7 Te 0.25000 0.62277 0.10906 1.00000
  Te8 Te 0.75000 0.87723 0.60906 1.00000
  Os1 Os 0.25000 0.73825 0.43672 1.00000
  Os2 Os 0.75000 0.76175 0.93672 1.00000
  Os3 Os 0.25000 0.23825 0.06328 1.00000
  Os4 Os 0.75000 0.26175 0.56328 1.00000
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