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Te8OsCl6

Alexandria ALEX

Alex-ID: agm072222796 · Space group: P-1 (#2)

Basic Information

Formula
Te8OsCl6
Alex-ID
agm072222796
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
590.38
ų
Cell a
6.7849
Å
Cell b
11.4617
Å
Cell c
10.5024
Å
α angle
126.11
°
β angle
72.95
°
γ angle
116.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te8OsCl6
Te
8.00 · 53.3%
Os
1.00 · 6.7%
Cl
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
-0.3928
eV/atom
Corrected total energy
-49.7780
eV
Raw total energy
-49.7780
eV

Electronic Structure

Indirect band gap
0.2459
eV
Direct band gap
0.3089
eV
DOS at Fermi level
0.5507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_1278_spg2

Decomposition

Te Te2Os TeCl4

Computed at

2024-10-05 23:00:46.480646

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: agm072222796).

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 agm072222796
data_agm072222796
_cell_length_a     6.78494
_cell_length_b     11.46166
_cell_length_c     10.50237
_cell_angle_alpha  126.10692
_cell_angle_beta   72.94866
_cell_angle_gamma  116.42267
_cell_volume       590.38086
_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 0.60044 0.87919 0.91559 1.00000
  Te2 Te 0.39956 0.12081 0.08441 1.00000
  Te3 Te 0.74908 0.91122 0.19750 1.00000
  Te4 Te 0.95216 0.21195 0.76887 1.00000
  Te5 Te 0.92421 0.70972 0.91812 1.00000
  Te6 Te 0.25092 0.08878 0.80250 1.00000
  Te7 Te 0.04784 0.78805 0.23113 1.00000
  Te8 Te 0.07579 0.29028 0.08188 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.80577 0.19621 0.55785 1.00000
  Cl2 Cl 0.62574 0.90709 0.67844 1.00000
  Cl3 Cl 0.74429 0.55412 0.18601 1.00000
  Cl4 Cl 0.19423 0.80379 0.44215 1.00000
  Cl5 Cl 0.37426 0.09291 0.32156 1.00000
  Cl6 Cl 0.25571 0.44588 0.81399 1.00000
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