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U4O7

Alexandria ALEX

Alex-ID: agm005278713 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
U4O7
Alex-ID
agm005278713
Elements
2
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
322.52
ų
Cell a
6.6581
Å
Cell b
6.6581
Å
Cell c
10.8572
Å
α angle
65.87
°
β angle
65.87
°
γ angle
48.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U4O7
U
8.00 · 36.4%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-3.5250
eV/atom
Corrected total energy
-237.2704
eV
Raw total energy
-227.4383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
40.7777
Total magnetisation
19.9717
μB

Additional Information

Prototype ID

A4B7_218_spg15

Decomposition

UO2 U

Computed at

2023-05-09 06:05:25.399061

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: agm005278713).

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 agm005278713
data_agm005278713
_cell_length_a     6.65812
_cell_length_b     6.65812
_cell_length_c     10.85720
_cell_angle_alpha  65.86850
_cell_angle_beta   65.86850
_cell_angle_gamma  48.56817
_cell_volume       322.52375
_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 0.10894 0.14990 0.31661 1.00000
  U2 U 0.63892 0.61839 0.05522 1.00000
  U3 U 0.38161 0.36108 0.44478 1.00000
  U4 U 0.89106 0.85010 0.68339 1.00000
  U5 U 0.85010 0.89106 0.18339 1.00000
  U6 U 0.36108 0.38161 0.94478 1.00000
  U7 U 0.61839 0.63892 0.55522 1.00000
  U8 U 0.14990 0.10894 0.81661 1.00000
  O1 O 0.48009 0.99399 0.13200 1.00000
  O2 O 0.99497 0.50925 0.12342 1.00000
  O3 O 0.75357 0.25159 0.51229 1.00000
  O4 O 0.25159 0.75357 0.01229 1.00000
  O5 O 0.74514 0.25486 0.25000 1.00000
  O6 O 0.24643 0.74841 0.48771 1.00000
  O7 O 0.74841 0.24643 0.98771 1.00000
  O8 O 0.00503 0.49075 0.87658 1.00000
  O9 O 0.50925 0.99497 0.62342 1.00000
  O10 O 0.51991 0.00601 0.86800 1.00000
  O11 O 0.99399 0.48009 0.63200 1.00000
  O12 O 0.49075 0.00503 0.37658 1.00000
  O13 O 0.00601 0.51991 0.36800 1.00000
  O14 O 0.25486 0.74514 0.75000 1.00000
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