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U3GaBi5

Alexandria ALEX

Alex-ID: agm072216629 · Space group: Cm (#8)

Basic Information

Formula
U3GaBi5
Alex-ID
agm072216629
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
274.69
ų
Cell a
5.8531
Å
Cell b
5.7486
Å
Cell c
9.7590
Å
α angle
106.11
°
β angle
82.21
°
γ angle
119.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3GaBi5
U
3.00 · 33.3%
Ga
1.00 · 11.1%
Bi
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0928
eV/atom
Formation energy
0.0382
eV/atom
Corrected total energy
-55.9545
eV
Raw total energy
-55.9545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
10.4488
Total magnetisation
5.6967
μB

Additional Information

Prototype ID

AB3C5_1081_spg1

Decomposition

UGa Bi U2Bi

Computed at

2024-09-24 10:20:02.424945

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: agm072216629).

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 agm072216629
data_agm072216629
_cell_length_a     5.85312
_cell_length_b     5.74860
_cell_length_c     9.75903
_cell_angle_alpha  106.11169
_cell_angle_beta   82.21153
_cell_angle_gamma  119.45348
_cell_volume       274.69462
_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 0.47372 0.97275 0.56631 1.00000
  U2 U 0.99899 0.53266 0.56693 1.00000
  U3 U 0.52644 0.50160 0.56628 1.00000
  Ga1 Ga 0.00128 0.08972 0.68838 1.00000
  Bi1 Bi 0.00024 0.93328 0.37264 1.00000
  Bi2 Bi 0.32654 0.79727 0.87217 1.00000
  Bi3 Bi 0.66862 0.18977 0.25118 1.00000
  Bi4 Bi 0.67325 0.47127 0.87201 1.00000
  Bi5 Bi 0.32974 0.52016 0.25095 1.00000
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