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Th5BiSe4

Alexandria ALEX

Alex-ID: agm006133151 · Space group: Immm (#71)

Basic Information

Formula
Th5BiSe4
Alex-ID
agm006133151
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
278.96
ų
Cell a
4.3016
Å
Cell b
6.0863
Å
Cell c
11.2881
Å
α angle
105.64
°
β angle
100.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5BiSe4
Th
5.00 · 50.0%
Bi
1.00 · 10.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-1.3029
eV/atom
Corrected total energy
-67.9844
eV
Raw total energy
-67.9844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Th2BiSe ThSe

Computed at

2023-10-18 02:16:02

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: agm006133151).

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 agm006133151
data_agm006133151
_cell_length_a     4.30156
_cell_length_b     6.08634
_cell_length_c     11.28811
_cell_angle_alpha  105.63990
_cell_angle_beta   100.98400
_cell_angle_gamma  90.00000
_cell_volume       278.96274
_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 0.61152 0.11152 0.22304 1.00000
  Th2 Th 0.80274 0.30274 0.60547 1.00000
  Th3 Th 0.19726 0.69726 0.39453 1.00000
  Th4 Th 0.00000 0.50000 0.00000 1.00000
  Th5 Th 0.38848 0.88848 0.77696 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.40107 0.40107 0.80215 1.00000
  Se2 Se 0.79308 0.79308 0.58616 1.00000
  Se3 Se 0.20692 0.20692 0.41384 1.00000
  Se4 Se 0.59893 0.59893 0.19785 1.00000
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