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U(C2O5)2

Alexandria ALEX

Alex-ID: agm005286260 · Space group: Ccce (#68)

Alexandria Database API

Basic Information

Formula
U(C2O5)2
Alex-ID
agm005286260
Elements
3
Sites
30
Space group
Ccce (#68)
Crystal system
orthorhombic
Volume
560.76
ų
Cell a
6.4531
Å
Cell b
6.4531
Å
Cell c
13.4667
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(C2O5)2
U
2.00 · 6.7%
C
8.00 · 26.7%
O
20.00 · 66.7%

Energy & Stability

Energy above hull
0.3394
eV/atom
Formation energy
-1.8656
eV/atom
Corrected total energy
-251.4999
eV
Raw total energy
-237.4541
eV

Electronic Structure

Indirect band gap
0.0060
eV
Direct band gap
0.0101
eV
DOS at Fermi level
11.4833
Total magnetisation
4.0309
μB

Additional Information

Prototype ID

AB4C10_82_spg68

Decomposition

UO3 CO2 C

Computed at

2023-05-14 09:10:56.221675

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: agm005286260).

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 agm005286260
data_agm005286260
_cell_length_a     6.45311
_cell_length_b     6.45311
_cell_length_c     13.46673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.58783
_cell_volume       560.75975
_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 0.50000 0.50000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  C1 C 0.73860 0.86693 0.32896 1.00000
  C2 C 0.63307 0.76140 0.82896 1.00000
  C3 C 0.36693 0.23860 0.82896 1.00000
  C4 C 0.26140 0.13307 0.32896 1.00000
  C5 C 0.76140 0.63307 0.17104 1.00000
  C6 C 0.86693 0.73860 0.67104 1.00000
  C7 C 0.13307 0.26140 0.67104 1.00000
  C8 C 0.23860 0.36693 0.17104 1.00000
  O1 O 0.71038 0.73197 0.38915 1.00000
  O2 O 0.76803 0.78962 0.88915 1.00000
  O3 O 0.23197 0.21038 0.88915 1.00000
  O4 O 0.28962 0.26803 0.38915 1.00000
  O5 O 0.78962 0.76803 0.11085 1.00000
  O6 O 0.73197 0.71038 0.61085 1.00000
  O7 O 0.26803 0.28962 0.61085 1.00000
  O8 O 0.21038 0.23197 0.11085 1.00000
  O9 O 0.76560 0.03342 0.29390 1.00000
  O10 O 0.46658 0.73440 0.79390 1.00000
  O11 O 0.53342 0.26560 0.79390 1.00000
  O12 O 0.23440 0.96658 0.29390 1.00000
  O13 O 0.73440 0.46658 0.20610 1.00000
  O14 O 0.03342 0.76560 0.70610 1.00000
  O15 O 0.96658 0.23440 0.70610 1.00000
  O16 O 0.26560 0.53342 0.20610 1.00000
  O17 O 0.69800 0.30200 0.50000 1.00000
  O18 O 0.19800 0.80200 0.00000 1.00000
  O19 O 0.80200 0.19800 0.00000 1.00000
  O20 O 0.30200 0.69800 0.50000 1.00000
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