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Na6UBi8

Alexandria ALEX

Alex-ID: agm072425010 · Space group: R-3 (#148)

Basic Information

Formula
Na6UBi8
Alex-ID
agm072425010
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
514.98
ų
Cell a
8.6034
Å
Cell b
8.6034
Å
Cell c
8.6034
Å
α angle
66.68
°
β angle
66.68
°
γ angle
66.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6UBi8
Na
6.00 · 40.0%
U
1.00 · 6.7%
Bi
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.1410
eV/atom
Corrected total energy
-52.3656
eV
Raw total energy
-52.3656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2736
Total magnetisation
1.5052
μB

Additional Information

Prototype ID

AB6C8_134_spg166

Decomposition

U2Bi Bi NaBi

Computed at

2024-10-06 19:17:38.414041

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: agm072425010).

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 agm072425010
data_agm072425010
_cell_length_a     8.60337
_cell_length_b     8.60337
_cell_length_c     8.60337
_cell_angle_alpha  66.68170
_cell_angle_beta   66.68170
_cell_angle_gamma  66.68170
_cell_volume       514.97795
_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
  Na1 Na 0.14044 0.68340 0.44293 1.00000
  Na2 Na 0.44293 0.14044 0.68340 1.00000
  Na3 Na 0.68340 0.44293 0.14044 1.00000
  Na4 Na 0.85956 0.31660 0.55707 1.00000
  Na5 Na 0.55707 0.85956 0.31660 1.00000
  Na6 Na 0.31660 0.55707 0.85956 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.17243 0.17243 0.17243 1.00000
  Bi2 Bi 0.82757 0.82757 0.82757 1.00000
  Bi3 Bi 0.81156 0.04557 0.38347 1.00000
  Bi4 Bi 0.38347 0.81156 0.04557 1.00000
  Bi5 Bi 0.04557 0.38347 0.81156 1.00000
  Bi6 Bi 0.18844 0.95443 0.61653 1.00000
  Bi7 Bi 0.61653 0.18844 0.95443 1.00000
  Bi8 Bi 0.95443 0.61653 0.18844 1.00000
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