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Th6Te2Os3I

Alexandria ALEX

Alex-ID: agm037459727 · Space group: C2/m (#12)

Basic Information

Formula
Th6Te2Os3I
Alex-ID
agm037459727
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.51
ų
Cell a
10.1064
Å
Cell b
10.1064
Å
Cell c
9.1975
Å
α angle
70.10
°
β angle
109.90
°
γ angle
155.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Te2Os3I
Th
6.00 · 50.0%
Te
2.00 · 16.7%
Os
3.00 · 25.0%
I
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7927
eV/atom
Corrected total energy
-95.5694
eV
Raw total energy
-95.5694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

Th2OsI Th2TeOs

Computed at

2025-01-16 08:42:55

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: agm037459727).

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 agm037459727
data_agm037459727
_cell_length_a     10.10639
_cell_length_b     10.10639
_cell_length_c     9.19750
_cell_angle_alpha  70.09969
_cell_angle_beta   109.90031
_cell_angle_gamma  155.97878
_cell_volume       358.51312
_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
  Th1 Th 0.31819 0.68181 0.94582 1.00000
  Th2 Th 0.65589 0.34411 0.61292 1.00000
  Th3 Th 0.68181 0.31819 0.05418 1.00000
  Th4 Th 0.98788 0.01212 0.28826 1.00000
  Th5 Th 0.01212 0.98788 0.71174 1.00000
  Th6 Th 0.34411 0.65589 0.38708 1.00000
  Te1 Te 0.83528 0.16472 0.67032 1.00000
  Te2 Te 0.16472 0.83528 0.32968 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.83374 0.16626 0.16722 1.00000
  Os3 Os 0.16626 0.83374 0.83278 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
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