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U3O8

Alexandria ALEX

Alex-ID: agm005258368 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
U3O8
Alex-ID
agm005258368
Elements
2
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
338.53
ų
Cell a
6.7829
Å
Cell b
6.7829
Å
Cell c
8.3198
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3O8
U
6.00 · 27.3%
O
16.00 · 72.7%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-3.7024
eV/atom
Corrected total energy
-228.5132
eV
Raw total energy
-217.2766
eV

Electronic Structure

Indirect band gap
0.0083
eV
Direct band gap
0.0083
eV
DOS at Fermi level
16.4305
Total magnetisation
4.0190
μB

Additional Information

Prototype ID

A3B8_216_spg63

Decomposition

U3O8

Computed at

2023-05-09 06:50:17.281375

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: agm005258368).

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 agm005258368
data_agm005258368
_cell_length_a     6.78286
_cell_length_b     6.78286
_cell_length_c     8.31978
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.81820
_cell_volume       338.53423
_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 0.67951 0.31806 0.25000 1.00000
  U2 U 0.00314 0.00314 0.25000 1.00000
  U3 U 0.68194 0.32049 0.75000 1.00000
  U4 U 0.32049 0.68194 0.75000 1.00000
  U5 U 0.31806 0.67951 0.25000 1.00000
  U6 U 0.99686 0.99686 0.75000 1.00000
  O1 O 0.68371 0.31629 0.00000 1.00000
  O2 O 0.52608 0.52608 0.75000 1.00000
  O3 O 0.00000 0.00000 0.50000 1.00000
  O4 O 0.33084 0.02449 0.25000 1.00000
  O5 O 0.66916 0.97551 0.75000 1.00000
  O6 O 0.02449 0.33084 0.25000 1.00000
  O7 O 0.31629 0.68371 0.50000 1.00000
  O8 O 0.33288 0.05123 0.75000 1.00000
  O9 O 0.94877 0.66712 0.25000 1.00000
  O10 O 0.05123 0.33288 0.75000 1.00000
  O11 O 0.31629 0.68371 0.00000 1.00000
  O12 O 0.68371 0.31629 0.50000 1.00000
  O13 O 0.47392 0.47392 0.25000 1.00000
  O14 O 0.66712 0.94877 0.25000 1.00000
  O15 O 0.00000 0.00000 0.00000 1.00000
  O16 O 0.97551 0.66916 0.75000 1.00000
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