Navigation

HEAS Data Platform · Materials Science Database

Th3Cu3Bi4

Alexandria ALEX

Alex-ID: agm005681003 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Th3Cu3Bi4
Alex-ID
agm005681003
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
503.18
ų
Cell a
8.6786
Å
Cell b
8.6786
Å
Cell c
8.6786
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Cu3Bi4
Th
6.00 · 30.0%
Cu
6.00 · 30.0%
Bi
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0996
eV/atom
Formation energy
-0.3376
eV/atom
Corrected total energy
-107.2937
eV
Raw total energy
-107.2937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7309
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

Th3Bi4 Cu

Computed at

2023-06-29 08:14:04.075710

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: agm005681003).

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 agm005681003
data_agm005681003
_cell_length_a     8.67857
_cell_length_b     8.67858
_cell_length_c     8.67858
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47121
_cell_volume       503.18004
_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 0.62500 0.75000 0.87500 1.00000
  Th2 Th 0.87500 0.25000 0.62500 1.00000
  Th3 Th 0.12500 0.37500 0.25000 1.00000
  Th4 Th 0.37500 0.12500 0.75000 1.00000
  Th5 Th 0.25000 0.87500 0.12500 1.00000
  Th6 Th 0.75000 0.62500 0.37500 1.00000
  Cu1 Cu 0.12500 0.75000 0.37500 1.00000
  Cu2 Cu 0.37500 0.25000 0.12500 1.00000
  Cu3 Cu 0.62500 0.87500 0.25000 1.00000
  Cu4 Cu 0.87500 0.62500 0.75000 1.00000
  Cu5 Cu 0.25000 0.37500 0.62500 1.00000
  Cu6 Cu 0.75000 0.12500 0.87500 1.00000
  Bi1 Bi 0.00000 1.00000 0.32880 1.00000
  Bi2 Bi 0.50000 0.32880 0.50000 1.00000
  Bi3 Bi 0.67120 0.17120 0.17120 1.00000
  Bi4 Bi 0.00000 1.00000 0.82880 1.00000
  Bi5 Bi 0.82880 0.50000 1.00000 1.00000
  Bi6 Bi 0.50000 0.82880 0.50000 1.00000
  Bi7 Bi 0.32880 0.50000 1.00000 1.00000
  Bi8 Bi 0.17120 0.67120 0.67120 1.00000
Get direct link