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Th4Bi2Os

Alexandria ALEX

Alex-ID: agm003444549 · Space group: P2_1/m (#11)

Basic Information

Formula
Th4Bi2Os
Alex-ID
agm003444549
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
427.50
ų
Cell a
6.5623
Å
Cell b
6.7043
Å
Cell c
10.6152
Å
α angle
90.00
°
β angle
113.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Bi2Os
Th
8.00 · 57.1%
Bi
4.00 · 28.6%
Os
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1967
eV/atom
Formation energy
-0.3192
eV/atom
Corrected total energy
-101.8312
eV
Raw total energy
-101.8312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0329
eV
DOS at Fermi level
14.2122
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_921_spg11

Decomposition

Th4BiOs2 Th5Bi3Os Th7Os3

Computed at

2022-02-18 17:12:04.116113

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: agm003444549).

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 agm003444549
data_agm003444549
_cell_length_a     6.56233
_cell_length_b     6.70431
_cell_length_c     10.61519
_cell_angle_alpha  90.00000
_cell_angle_beta   113.74104
_cell_angle_gamma  90.00000
_cell_volume       427.50290
_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 0.51228 0.48463 0.25807 1.00000
  Th2 Th 0.07130 0.75000 0.89636 1.00000
  Th3 Th 0.92870 0.25000 0.10364 1.00000
  Th4 Th 0.51228 0.01537 0.25807 1.00000
  Th5 Th 0.89223 0.25000 0.59385 1.00000
  Th6 Th 0.48772 0.98463 0.74193 1.00000
  Th7 Th 0.48772 0.51537 0.74193 1.00000
  Th8 Th 0.10777 0.75000 0.40615 1.00000
  Bi1 Bi 0.68728 0.75000 0.05058 1.00000
  Bi2 Bi 0.31272 0.25000 0.94942 1.00000
  Bi3 Bi 0.25814 0.25000 0.44262 1.00000
  Bi4 Bi 0.74186 0.75000 0.55738 1.00000
  Os1 Os 0.16377 0.75000 0.17098 1.00000
  Os2 Os 0.83623 0.25000 0.82902 1.00000
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