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Th4Bi2H

Alexandria ALEX

Alex-ID: agm003447697 · Space group: P2_1/m (#11)

Basic Information

Formula
Th4Bi2H
Alex-ID
agm003447697
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
401.70
ų
Cell a
7.7611
Å
Cell b
6.5928
Å
Cell c
8.1306
Å
α angle
90.00
°
β angle
105.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Bi2H
Th
8.00 · 57.1%
Bi
4.00 · 28.6%
H
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-0.4070
eV/atom
Corrected total energy
-87.0810
eV
Raw total energy
-87.0810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
11.2261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_206_spg11

Decomposition

ThBiH Th2Bi Th

Computed at

2022-02-17 17:13:10.440470

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: agm003447697).

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 agm003447697
data_agm003447697
_cell_length_a     7.76111
_cell_length_b     6.59284
_cell_length_c     8.13057
_cell_angle_alpha  90.00000
_cell_angle_beta   105.07708
_cell_angle_gamma  90.00000
_cell_volume       401.70173
_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 0.50794 0.49677 0.25345 1.00000
  Th2 Th 0.12467 0.75000 0.90776 1.00000
  Th3 Th 0.87533 0.25000 0.09224 1.00000
  Th4 Th 0.50794 0.00323 0.25345 1.00000
  Th5 Th 0.88300 0.25000 0.59884 1.00000
  Th6 Th 0.49206 0.99677 0.74655 1.00000
  Th7 Th 0.49206 0.50323 0.74655 1.00000
  Th8 Th 0.11700 0.75000 0.40116 1.00000
  Bi1 Bi 0.77743 0.75000 0.06518 1.00000
  Bi2 Bi 0.22257 0.25000 0.93482 1.00000
  Bi3 Bi 0.21816 0.25000 0.42580 1.00000
  Bi4 Bi 0.78184 0.75000 0.57420 1.00000
  H1 H 0.27698 0.75000 0.19496 1.00000
  H2 H 0.72302 0.25000 0.80504 1.00000
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