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UCO6

Alexandria ALEX

Alex-ID: agm005269031 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
UCO6
Alex-ID
agm005269031
Elements
3
Sites
32
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
587.37
ų
Cell a
9.2078
Å
Cell b
9.2078
Å
Cell c
8.5544
Å
α angle
99.24
°
β angle
99.24
°
γ angle
55.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCO6
U
4.00 · 12.5%
C
4.00 · 12.5%
O
24.00 · 75.0%

Energy & Stability

Energy above hull
0.2275
eV/atom
Formation energy
-2.2482
eV/atom
Corrected total energy
-272.9875
eV
Raw total energy
-256.1325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0324
eV
DOS at Fermi level
15.4295
Total magnetisation
0.4880
μB

Additional Information

Prototype ID

ABC6_1515_spg15

Decomposition

UO3 CO2 O2

Computed at

2024-11-12 07:36:32

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: agm005269031).

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 agm005269031
data_agm005269031
_cell_length_a     9.20780
_cell_length_b     9.20780
_cell_length_c     8.55435
_cell_angle_alpha  99.24157
_cell_angle_beta   99.24157
_cell_angle_gamma  55.43914
_cell_volume       587.36527
_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 0.75529 0.74547 0.25499 1.00000
  U2 U 0.25453 0.24471 0.24501 1.00000
  U3 U 0.24471 0.25453 0.74501 1.00000
  U4 U 0.74547 0.75529 0.75499 1.00000
  C1 C 0.74813 0.24935 0.50274 1.00000
  C2 C 0.75065 0.25187 0.99726 1.00000
  C3 C 0.25187 0.75065 0.49726 1.00000
  C4 C 0.24935 0.74813 0.00274 1.00000
  O1 O 0.85126 0.87711 0.28199 1.00000
  O2 O 0.12289 0.14874 0.21801 1.00000
  O3 O 0.14874 0.12289 0.71801 1.00000
  O4 O 0.87711 0.85126 0.78199 1.00000
  O5 O 0.99294 0.50805 0.24943 1.00000
  O6 O 0.49195 0.00706 0.25057 1.00000
  O7 O 0.00706 0.49195 0.75057 1.00000
  O8 O 0.50805 0.99294 0.74943 1.00000
  O9 O 0.31066 0.80433 0.42848 1.00000
  O10 O 0.19567 0.68934 0.07152 1.00000
  O11 O 0.68934 0.19567 0.57152 1.00000
  O12 O 0.80433 0.31066 0.92848 1.00000
  O13 O 0.80710 0.30283 0.43396 1.00000
  O14 O 0.69717 0.19290 0.06604 1.00000
  O15 O 0.19290 0.69717 0.56604 1.00000
  O16 O 0.30283 0.80710 0.93396 1.00000
  O17 O 0.62869 0.64435 0.19877 1.00000
  O18 O 0.35565 0.37131 0.30123 1.00000
  O19 O 0.37131 0.35565 0.80123 1.00000
  O20 O 0.64435 0.62869 0.69877 1.00000
  O21 O 0.74943 0.75117 0.49309 1.00000
  O22 O 0.24883 0.25057 0.00691 1.00000
  O23 O 0.25057 0.24883 0.50691 1.00000
  O24 O 0.75117 0.74943 0.99309 1.00000
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