Navigation

HEAS Data Platform · Materials Science Database

Th6OsSe5

Alexandria ALEX

Alex-ID: agm037014402 · Space group: C2/m (#12)

Basic Information

Formula
Th6OsSe5
Alex-ID
agm037014402
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.20
ų
Cell a
9.4641
Å
Cell b
9.4641
Å
Cell c
8.6919
Å
α angle
77.11
°
β angle
77.11
°
γ angle
24.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6OsSe5
Th
6.00 · 50.0%
Os
1.00 · 8.3%
Se
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-1.3629
eV/atom
Corrected total energy
-89.5715
eV
Raw total energy
-89.5715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
9.8977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Th5OsSe4 Th8OsSe7

Computed at

2024-11-13 15:43:09.835705

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: agm037014402).

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 agm037014402
data_agm037014402
_cell_length_a     9.46412
_cell_length_b     9.46412
_cell_length_c     8.69188
_cell_angle_alpha  77.10938
_cell_angle_beta   77.10938
_cell_angle_gamma  24.99075
_cell_volume       320.20439
_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 0.66044 0.66044 0.41991 1.00000
  Th2 Th 0.33242 0.33242 0.08292 1.00000
  Th3 Th 0.33956 0.33956 0.58009 1.00000
  Th4 Th 0.00100 0.00100 0.72430 1.00000
  Th5 Th 0.99900 0.99900 0.27570 1.00000
  Th6 Th 0.66758 0.66758 0.91708 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.16946 0.16946 0.66684 1.00000
  Se3 Se 0.83054 0.83054 0.33316 1.00000
  Se4 Se 0.16610 0.16610 0.16623 1.00000
  Se5 Se 0.83390 0.83390 0.83377 1.00000
Get direct link