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UBiO3

Alexandria ALEX

Alex-ID: agm002170897 · Space group: P-1 (#2)

Basic Information

Formula
UBiO3
Alex-ID
agm002170897
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
319.56
ų
Cell a
6.0137
Å
Cell b
6.0162
Å
Cell c
10.8383
Å
α angle
75.65
°
β angle
72.17
°
γ angle
59.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UBiO3
U
4.00 · 20.0%
Bi
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3452
eV/atom
Formation energy
-2.5606
eV/atom
Corrected total energy
-171.3867
eV
Raw total energy
-162.9592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
14.1378
Total magnetisation
3.9943
μB

Additional Information

Prototype ID

ABC3_788_spg2

Decomposition

U(BiO3)2 U3O8 Bi

Computed at

2023-03-26 12:41:50.357720

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: agm002170897).

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 agm002170897
data_agm002170897
_cell_length_a     6.01375
_cell_length_b     6.01625
_cell_length_c     10.83832
_cell_angle_alpha  75.64506
_cell_angle_beta   72.17080
_cell_angle_gamma  59.48804
_cell_volume       319.55532
_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 0.46392 0.04761 0.48386 1.00000
  U2 U 0.74114 0.24119 0.74880 1.00000
  U3 U 0.01838 0.43465 0.01374 1.00000
  U4 U 0.24115 0.74110 0.24880 1.00000
  Bi1 Bi 0.17247 0.61922 0.61229 1.00000
  Bi2 Bi 0.61911 0.11344 0.08003 1.00000
  Bi3 Bi 0.86318 0.36878 0.41757 1.00000
  Bi4 Bi 0.30979 0.86307 0.88527 1.00000
  O1 O 0.58082 0.60478 0.59848 1.00000
  O2 O 0.84318 0.79978 0.35894 1.00000
  O3 O 0.26678 0.87914 0.41626 1.00000
  O4 O 0.70275 0.09168 0.58126 1.00000
  O5 O 0.09219 0.15252 0.18354 1.00000
  O6 O 0.33832 0.34763 0.81485 1.00000
  O7 O 0.90147 0.87756 0.89911 1.00000
  O8 O 0.39015 0.32968 0.31404 1.00000
  O9 O 0.21544 0.60311 0.08135 1.00000
  O10 O 0.63909 0.68246 0.13866 1.00000
  O11 O 0.14394 0.13482 0.68278 1.00000
  O12 O 0.77954 0.39060 0.91638 1.00000
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