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U2BiO2

Alexandria ALEX

Alex-ID: agm011997378 · Space group: Fddd (#70)

Basic Information

Formula
U2BiO2
Alex-ID
agm011997378
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
197.98
ų
Cell a
7.5637
Å
Cell b
6.5270
Å
Cell c
6.2187
Å
α angle
72.76
°
β angle
55.50
°
γ angle
51.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2BiO2
U
4.00 · 40.0%
Bi
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0928
eV/atom
Formation energy
-2.2217
eV/atom
Corrected total energy
-94.9649
eV
Raw total energy
-92.1557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
19.6169
Total magnetisation
10.0020
μB

Additional Information

Prototype ID

AB2C2_14_spg70

Decomposition

U2BiO2

Computed at

2024-05-31 15:54:26.077500

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: agm011997378).

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 agm011997378
data_agm011997378
_cell_length_a     7.56367
_cell_length_b     6.52705
_cell_length_c     6.21870
_cell_angle_alpha  72.75563
_cell_angle_beta   55.50308
_cell_angle_gamma  51.74129
_cell_volume       197.97952
_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 0.18049 0.81951 0.18049 1.00000
  U2 U 0.81951 0.18049 0.81951 1.00000
  U3 U 0.06951 0.43049 0.06951 1.00000
  U4 U 0.43049 0.06951 0.43049 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Bi2 Bi 0.75000 0.75000 0.75000 1.00000
  O1 O 0.87362 0.87362 0.12638 1.00000
  O2 O 0.12638 0.12638 0.87362 1.00000
  O3 O 0.12362 0.12362 0.37638 1.00000
  O4 O 0.37638 0.37638 0.12362 1.00000
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