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UPaBi6

Alexandria ALEX

Alex-ID: agm005778476 · Space group: Amm2 (#38)

Basic Information

Formula
UPaBi6
Alex-ID
agm005778476
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
250.81
ų
Cell a
4.5673
Å
Cell b
4.5082
Å
Cell c
12.3931
Å
α angle
90.00
°
β angle
100.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPaBi6
U
1.00 · 12.5%
Pa
1.00 · 12.5%
Bi
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0847
eV/atom
Formation energy
0.0048
eV/atom
Corrected total energy
-44.0345
eV
Raw total energy
-44.0345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
12.5296
Total magnetisation
1.9140
μB

Additional Information

Prototype ID

ABC6_96_spg38

Decomposition

PaBi2 Bi U2Bi

Computed at

2023-07-24 16:42:33.843538

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: agm005778476).

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 agm005778476
data_agm005778476
_cell_length_a     4.56732
_cell_length_b     4.50818
_cell_length_c     12.39310
_cell_angle_alpha  90.00000
_cell_angle_beta   100.61850
_cell_angle_gamma  90.00000
_cell_volume       250.80826
_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 0.17215 0.50000 0.34431 1.00000
  Pa1 Pa 0.82749 0.00000 0.65498 1.00000
  Bi1 Bi 0.57333 0.50000 0.14665 1.00000
  Bi2 Bi 0.42914 0.00000 0.85829 1.00000
  Bi3 Bi 0.30437 0.50000 0.60874 1.00000
  Bi4 Bi 0.69549 0.00000 0.39097 1.00000
  Bi5 Bi 0.93211 0.50000 0.86422 1.00000
  Bi6 Bi 0.06592 0.00000 0.13184 1.00000
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