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Th5BiOs2

Alexandria ALEX

Alex-ID: agm005936744 · Space group: I4/mcm (#140)

Basic Information

Formula
Th5BiOs2
Alex-ID
agm005936744
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
456.69
ų
Cell a
7.9960
Å
Cell b
7.9960
Å
Cell c
9.1099
Å
α angle
116.03
°
β angle
116.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5BiOs2
Th
10.00 · 62.5%
Bi
2.00 · 12.5%
Os
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.3838
eV/atom
Corrected total energy
-133.0451
eV
Raw total energy
-133.0451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Th4BiOs2 Th5Bi3Os Th7Os3

Computed at

2023-09-03 09:57:00

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: agm005936744).

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 agm005936744
data_agm005936744
_cell_length_a     7.99600
_cell_length_b     7.99600
_cell_length_c     9.10989
_cell_angle_alpha  116.03140
_cell_angle_beta   116.03140
_cell_angle_gamma  90.00000
_cell_volume       456.69303
_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 0.52673 0.71252 0.73924 1.00000
  Th2 Th 0.78748 0.97327 0.26076 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.50000 0.50000 0.00000 1.00000
  Th5 Th 0.21252 0.02673 0.73924 1.00000
  Th6 Th 0.71252 0.21252 0.73924 1.00000
  Th7 Th 0.02673 0.52673 0.73924 1.00000
  Th8 Th 0.28748 0.78748 0.26076 1.00000
  Th9 Th 0.97327 0.47327 0.26076 1.00000
  Th10 Th 0.47327 0.28748 0.26076 1.00000
  Bi1 Bi 0.75000 0.75000 0.50000 1.00000
  Bi2 Bi 0.25000 0.25000 0.50000 1.00000
  Os1 Os 0.14295 0.35705 0.00000 1.00000
  Os2 Os 0.64295 0.14295 0.00000 1.00000
  Os3 Os 0.35705 0.85705 1.00000 1.00000
  Os4 Os 0.85705 0.64295 1.00000 1.00000
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