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Th3BiAs2

Alexandria ALEX

Alex-ID: agm005805224 · Space group: Cmcm (#63)

Basic Information

Formula
Th3BiAs2
Alex-ID
agm005805224
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
345.44
ų
Cell a
5.1137
Å
Cell b
7.0834
Å
Cell c
10.2262
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3BiAs2
Th
6.00 · 50.0%
Bi
2.00 · 16.7%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3279
eV/atom
Formation energy
-0.8014
eV/atom
Corrected total energy
-80.5110
eV
Raw total energy
-80.5110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
10.4142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Th2BiAs Th5BiAs4

Computed at

2023-08-07 04:20:16.722250

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: agm005805224).

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 agm005805224
data_agm005805224
_cell_length_a     5.11374
_cell_length_b     7.08337
_cell_length_c     10.22622
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.15967
_cell_volume       345.44455
_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 0.62782 0.25563 0.04069 1.00000
  Th2 Th 0.11224 0.22449 0.75000 1.00000
  Th3 Th 0.62782 0.25563 0.45931 1.00000
  Th4 Th 0.88776 0.77551 0.25000 1.00000
  Th5 Th 0.37218 0.74437 0.95931 1.00000
  Th6 Th 0.37218 0.74437 0.54069 1.00000
  Bi1 Bi 0.21141 0.42282 0.25000 1.00000
  Bi2 Bi 0.78859 0.57718 0.75000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  As3 As 0.47765 0.95531 0.25000 1.00000
  As4 As 0.52235 0.04469 0.75000 1.00000
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