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UB8O17

Alexandria ALEX

Alex-ID: agm005222720 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
UB8O17
Alex-ID
agm005222720
Elements
3
Sites
52
Space group
Cc (#9)
Crystal system
monoclinic
Volume
615.21
ų
Cell a
9.0046
Å
Cell b
9.0046
Å
Cell c
11.1515
Å
α angle
89.96
°
β angle
89.96
°
γ angle
137.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UB8O17
U
2.00 · 3.8%
B
16.00 · 30.8%
O
34.00 · 65.4%

Energy & Stability

Energy above hull
0.1484
eV/atom
Formation energy
-2.5652
eV/atom
Corrected total energy
-431.3855
eV
Raw total energy
-407.5077
eV

Electronic Structure

Indirect band gap
0.2140
eV
Direct band gap
0.2140
eV
DOS at Fermi level
4.9307
Total magnetisation
8.1693
μB

Additional Information

Prototype ID

AB8C17_2_spg9

Decomposition

UO3 B2O3 O2

Computed at

2024-10-20 15:17:33

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: agm005222720).

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 agm005222720
data_agm005222720
_cell_length_a     9.00465
_cell_length_b     9.00465
_cell_length_c     11.15149
_cell_angle_alpha  89.95865
_cell_angle_beta   89.95865
_cell_angle_gamma  137.12615
_cell_volume       615.20658
_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 0.01650 0.46974 0.24904 1.00000
  U2 U 0.46974 0.01650 0.74904 1.00000
  B1 B 0.49931 0.89015 0.31218 1.00000
  B2 B 0.89015 0.49931 0.81218 1.00000
  B3 B 0.20217 0.67712 0.95113 1.00000
  B4 B 0.67712 0.20217 0.45113 1.00000
  B5 B 0.86792 0.28229 0.98525 1.00000
  B6 B 0.28229 0.86792 0.48525 1.00000
  B7 B 0.54238 0.93243 0.08315 1.00000
  B8 B 0.93243 0.54238 0.58315 1.00000
  B9 B 0.83136 0.97036 0.98357 1.00000
  B10 B 0.97036 0.83136 0.48357 1.00000
  B11 B 0.74873 0.87645 0.41080 1.00000
  B12 B 0.87645 0.74873 0.91080 1.00000
  B13 B 0.09381 0.99004 0.07699 1.00000
  B14 B 0.99004 0.09381 0.57699 1.00000
  B15 B 0.40047 0.27841 0.21582 1.00000
  B16 B 0.27841 0.40047 0.71582 1.00000
  O1 O 0.87707 0.40975 0.47558 1.00000
  O2 O 0.40975 0.87707 0.97558 1.00000
  O3 O 0.07392 0.50302 0.02896 1.00000
  O4 O 0.50302 0.07392 0.52896 1.00000
  O5 O 0.10749 0.35138 0.27695 1.00000
  O6 O 0.35138 0.10749 0.77695 1.00000
  O7 O 0.62371 0.84119 0.05100 1.00000
  O8 O 0.84119 0.62371 0.55100 1.00000
  O9 O 0.41039 0.83202 0.19091 1.00000
  O10 O 0.83202 0.41039 0.69091 1.00000
  O11 O 0.66058 0.13063 0.33730 1.00000
  O12 O 0.13063 0.66058 0.83730 1.00000
  O13 O 0.29977 0.76721 0.38962 1.00000
  O14 O 0.76721 0.29977 0.88962 1.00000
  O15 O 0.73255 0.17168 0.09287 1.00000
  O16 O 0.17168 0.73255 0.59287 1.00000
  O17 O 0.83318 0.79908 0.39536 1.00000
  O18 O 0.79908 0.83318 0.89536 1.00000
  O19 O 0.91724 0.58022 0.22499 1.00000
  O20 O 0.58022 0.91724 0.72499 1.00000
  O21 O 0.59033 0.81281 0.33629 1.00000
  O22 O 0.81281 0.59033 0.83629 1.00000
  O23 O 0.91082 0.17038 0.93004 1.00000
  O24 O 0.17038 0.91082 0.43004 1.00000
  O25 O 0.02699 0.82820 0.00211 1.00000
  O26 O 0.82820 0.02699 0.50211 1.00000
  O27 O 0.26181 0.08611 0.15418 1.00000
  O28 O 0.08611 0.26181 0.65418 1.00000
  O29 O 0.99444 0.05532 0.07532 1.00000
  O30 O 0.05532 0.99444 0.57532 1.00000
  O31 O 0.47385 0.31587 0.33016 1.00000
  O32 O 0.31587 0.47385 0.83016 1.00000
  O33 O 0.51933 0.48418 0.17462 1.00000
  O34 O 0.48418 0.51933 0.67462 1.00000
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