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UAg(BiO4)2

Alexandria ALEX

Alex-ID: agm004888065 · Space group: C2/m (#12)

Basic Information

Formula
UAg(BiO4)2
Alex-ID
agm004888065
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.59
ų
Cell a
5.1319
Å
Cell b
5.1326
Å
Cell c
7.1357
Å
α angle
85.35
°
β angle
94.61
°
γ angle
92.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAg(BiO4)2
U
1.00 · 8.3%
Ag
1.00 · 8.3%
Bi
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-1.9878
eV/atom
Corrected total energy
-85.4207
eV
Raw total energy
-79.8024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_355_spg12

Decomposition

AgO AgO5 U(BiO3)2

Computed at

2023-01-01 22:24:52.074527

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: agm004888065).

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 agm004888065
data_agm004888065
_cell_length_a     5.13187
_cell_length_b     5.13260
_cell_length_c     7.13573
_cell_angle_alpha  85.35447
_cell_angle_beta   94.61069
_cell_angle_gamma  92.54659
_cell_volume       186.59418
_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
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.47217 0.52781 0.74275 1.00000
  Bi2 Bi 0.52783 0.47219 0.25725 1.00000
  O1 O 0.20994 0.78878 0.18697 1.00000
  O2 O 0.69646 0.69754 0.99988 1.00000
  O3 O 0.83833 0.16225 0.24391 1.00000
  O4 O 0.79006 0.21122 0.81303 1.00000
  O5 O 0.30354 0.30246 0.00012 1.00000
  O6 O 0.16167 0.83775 0.75609 1.00000
  O7 O 0.70564 0.70608 0.49988 1.00000
  O8 O 0.29436 0.29392 0.50012 1.00000
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