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HEAS Data Platform · Materials Science Database

U4Bi8Au3

Alexandria ALEX

Alex-ID: agm005708056 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
U4Bi8Au3
Alex-ID
agm005708056
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
411.83
ų
Cell a
4.6085
Å
Cell b
4.6085
Å
Cell c
19.3912
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U4Bi8Au3
U
4.00 · 26.7%
Bi
8.00 · 53.3%
Au
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.0589
eV/atom
Corrected total energy
-86.9161
eV
Raw total energy
-86.9161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
30.4913
Total magnetisation
9.8852
μB

Additional Information

Prototype ID

A3B4C8_1_spg115

Decomposition

U2Bi Bi UAu

Computed at

2023-07-01 17:43:07.732368

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: agm005708056).

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 agm005708056
data_agm005708056
_cell_length_a     4.60848
_cell_length_b     4.60848
_cell_length_c     19.39124
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       411.83339
_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
  U1 U 0.50000 0.00000 0.38105 1.00000
  U2 U 0.50000 0.00000 0.88594 1.00000
  U3 U 0.00000 0.50000 0.11406 1.00000
  U4 U 0.00000 0.50000 0.61895 1.00000
  Bi1 Bi 0.50000 0.00000 0.08934 1.00000
  Bi2 Bi 0.50000 0.00000 0.60287 1.00000
  Bi3 Bi 0.00000 0.50000 0.39713 1.00000
  Bi4 Bi 0.00000 0.50000 0.91066 1.00000
  Bi5 Bi 0.50000 0.50000 0.24692 1.00000
  Bi6 Bi 0.50000 0.50000 0.75308 1.00000
  Bi7 Bi 0.00000 0.00000 0.24555 1.00000
  Bi8 Bi 0.00000 0.00000 0.75445 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
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