Navigation

HEAS Data Platform · Materials Science Database

Th5Bi2Os

Alexandria ALEX

Alex-ID: agm037405261 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Th5Bi2Os
Alex-ID
agm037405261
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
494.48
ų
Cell a
4.5745
Å
Cell b
8.3859
Å
Cell c
12.8901
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5Bi2Os
Th
10.00 · 62.5%
Bi
4.00 · 25.0%
Os
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-0.4166
eV/atom
Corrected total energy
-118.8724
eV
Raw total energy
-118.8724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
20.6735
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

Th6Bi2Os Th5Bi3Os Th7Os3

Computed at

2025-01-24 17:22:03

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: agm037405261).

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 agm037405261
data_agm037405261
_cell_length_a     4.57446
_cell_length_b     8.38594
_cell_length_c     12.89012
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       494.47895
_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 0.00000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.50000 0.00000 1.00000
  Th3 Th 0.00000 0.87031 0.19796 1.00000
  Th4 Th 0.00000 0.12969 0.80204 1.00000
  Th5 Th 0.00000 0.62969 0.69796 1.00000
  Th6 Th 0.00000 0.37031 0.30204 1.00000
  Th7 Th 0.50000 0.69530 0.43803 1.00000
  Th8 Th 0.50000 0.30470 0.56197 1.00000
  Th9 Th 0.50000 0.80470 0.93803 1.00000
  Th10 Th 0.50000 0.19530 0.06197 1.00000
  Bi1 Bi 0.50000 0.58471 0.17709 1.00000
  Bi2 Bi 0.50000 0.41529 0.82291 1.00000
  Bi3 Bi 0.50000 0.91529 0.67709 1.00000
  Bi4 Bi 0.50000 0.08471 0.32291 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
Get direct link