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UBi4(AsO8)2

Alexandria ALEX

Alex-ID: agm005284626 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
UBi4(AsO8)2
Alex-ID
agm005284626
Elements
4
Sites
23
Space group
P-1 (#2)
Crystal system
triclinic
Volume
371.99
ų
Cell a
5.5637
Å
Cell b
6.6435
Å
Cell c
10.9887
Å
α angle
75.61
°
β angle
79.63
°
γ angle
72.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UBi4(AsO8)2
U
1.00 · 4.3%
Bi
4.00 · 17.4%
As
2.00 · 8.7%
O
16.00 · 69.6%

Energy & Stability

Energy above hull
0.1044
eV/atom
Formation energy
-1.8590
eV/atom
Corrected total energy
-158.1991
eV
Raw total energy
-146.9625
eV

Electronic Structure

Indirect band gap
1.1081
eV
Direct band gap
1.1654
eV
DOS at Fermi level
-0.0136
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4D16_16_spg2

Decomposition

U(BiO3)2 BiO4 Bi3As3O14 UO3

Computed at

2023-05-09 10:33:41.371941

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: agm005284626).

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 agm005284626
data_agm005284626
_cell_length_a     5.56371
_cell_length_b     6.64350
_cell_length_c     10.98867
_cell_angle_alpha  75.61431
_cell_angle_beta   79.63437
_cell_angle_gamma  72.08373
_cell_volume       371.98720
_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 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.40510 0.77207 0.54052 1.00000
  Bi2 Bi 0.59490 0.22793 0.45948 1.00000
  Bi3 Bi 0.00070 0.59608 0.32320 1.00000
  Bi4 Bi 0.99930 0.40392 0.67680 1.00000
  As1 As 0.38106 0.07453 0.22226 1.00000
  As2 As 0.61894 0.92547 0.77774 1.00000
  O1 O 0.17128 0.73195 0.08598 1.00000
  O2 O 0.82872 0.26805 0.91402 1.00000
  O3 O 0.72834 0.89731 0.44151 1.00000
  O4 O 0.27166 0.10269 0.55849 1.00000
  O5 O 0.26232 0.50391 0.48193 1.00000
  O6 O 0.73768 0.49609 0.51807 1.00000
  O7 O 0.29248 0.87101 0.33926 1.00000
  O8 O 0.70752 0.12899 0.66074 1.00000
  O9 O 0.37158 0.29443 0.28354 1.00000
  O10 O 0.62842 0.70557 0.71646 1.00000
  O11 O 0.19020 0.15197 0.10404 1.00000
  O12 O 0.80980 0.84803 0.89596 1.00000
  O13 O 0.69232 0.96347 0.16461 1.00000
  O14 O 0.30768 0.03653 0.83539 1.00000
  O15 O 0.14996 0.67045 0.68532 1.00000
  O16 O 0.85004 0.32955 0.31468 1.00000
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