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Th6Te3OsPt2

Alexandria ALEX

Alex-ID: agm004598166 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Th6Te3OsPt2
Alex-ID
agm004598166
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.22
ų
Cell a
4.2425
Å
Cell b
9.1015
Å
Cell c
10.0253
Å
α angle
108.78
°
β angle
102.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Te3OsPt2
Th
6.00 · 50.0%
Te
3.00 · 25.0%
Os
1.00 · 8.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-1.0696
eV/atom
Corrected total energy
-90.2005
eV
Raw total energy
-90.2005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
9.3207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_205_spg12

Decomposition

Th6Te3OsPt2

Computed at

2022-06-30 07:01:54.870350

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: agm004598166).

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 agm004598166
data_agm004598166
_cell_length_a     4.24253
_cell_length_b     9.10145
_cell_length_c     10.02530
_cell_angle_alpha  108.78392
_cell_angle_beta   102.21561
_cell_angle_gamma  90.00000
_cell_volume       357.22050
_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 0.34828 0.89963 0.69656 1.00000
  Th2 Th 0.67552 0.56043 0.35104 1.00000
  Th3 Th 0.65172 0.10037 0.30344 1.00000
  Th4 Th 0.00716 0.21894 0.01432 1.00000
  Th5 Th 0.99284 0.78106 0.98568 1.00000
  Th6 Th 0.32448 0.43957 0.64896 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83096 0.16729 0.66193 1.00000
  Te3 Te 0.16904 0.83271 0.33807 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.83309 0.66581 0.66618 1.00000
  Pt2 Pt 0.16691 0.33419 0.33382 1.00000
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