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Th3BiHOs

Alexandria ALEX

Alex-ID: agm005034883 · Space group: P2_1/m (#11)

Basic Information

Formula
Th3BiHOs
Alex-ID
agm005034883
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
325.83
ų
Cell a
4.4119
Å
Cell b
8.3301
Å
Cell c
9.0282
Å
α angle
100.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3BiHOs
Th
6.00 · 50.0%
Bi
2.00 · 16.7%
H
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-0.4489
eV/atom
Corrected total energy
-86.6216
eV
Raw total energy
-86.6216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8964
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD3_45_spg11

Decomposition

Th4BiOs2 ThH2 Th7Os3 ThBiH

Computed at

2022-07-05 20:17:29.443935

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: agm005034883).

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 agm005034883
data_agm005034883
_cell_length_a     4.41194
_cell_length_b     8.33010
_cell_length_c     9.02818
_cell_angle_alpha  100.88378
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       325.83419
_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 0.25000 0.82899 0.43372 1.00000
  Th2 Th 0.75000 0.89025 0.10812 1.00000
  Th3 Th 0.75000 0.45848 0.16869 1.00000
  Th4 Th 0.75000 0.17101 0.56628 1.00000
  Th5 Th 0.25000 0.54152 0.83131 1.00000
  Th6 Th 0.25000 0.10975 0.89188 1.00000
  Bi1 Bi 0.75000 0.80360 0.70672 1.00000
  Bi2 Bi 0.25000 0.19640 0.29328 1.00000
  H1 H 0.25000 0.07912 0.61941 1.00000
  H2 H 0.75000 0.92088 0.38059 1.00000
  Os1 Os 0.25000 0.68230 0.13519 1.00000
  Os2 Os 0.75000 0.31770 0.86481 1.00000
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