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U8Bi3

Alexandria ALEX

Alex-ID: agm009769960 · Space group: P-1 (#2)

Basic Information

Formula
U8Bi3
Alex-ID
agm009769960
Elements
2
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
261.90
ų
Cell a
3.7103
Å
Cell b
5.7267
Å
Cell c
12.7993
Å
α angle
94.85
°
β angle
98.74
°
γ angle
77.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U8Bi3
U
8.00 · 72.7%
Bi
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1278
eV/atom
Formation energy
0.0994
eV/atom
Corrected total energy
-100.8552
eV
Raw total energy
-100.8552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.9096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_296_spg12

Decomposition

U2Bi U

Computed at

2024-03-23 13:39:35.858403

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: agm009769960).

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 agm009769960
data_agm009769960
_cell_length_a     3.71032
_cell_length_b     5.72670
_cell_length_c     12.79932
_cell_angle_alpha  94.85402
_cell_angle_beta   98.73652
_cell_angle_gamma  77.34090
_cell_volume       261.89680
_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 0.78642 0.71437 0.17482 1.00000
  U2 U 0.75330 0.24451 0.50382 1.00000
  U3 U 0.24670 0.75549 0.49618 1.00000
  U4 U 0.21358 0.28563 0.82518 1.00000
  U5 U 0.35734 0.44027 0.11218 1.00000
  U6 U 0.64266 0.55973 0.88782 1.00000
  U7 U 0.26093 0.39631 0.63123 1.00000
  U8 U 0.73907 0.60369 0.36877 1.00000
  Bi1 Bi 0.22790 0.11144 0.29921 1.00000
  Bi2 Bi 0.77210 0.88856 0.70079 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
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