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UCd2O5

Alexandria ALEX

Alex-ID: agm005267394 · Space group: C2/c (#15)

Basic Information

Formula
UCd2O5
Alex-ID
agm005267394
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
243.16
ų
Cell a
6.4734
Å
Cell b
6.4734
Å
Cell c
8.1668
Å
α angle
71.29
°
β angle
71.29
°
γ angle
49.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCd2O5
U
2.00 · 12.5%
Cd
4.00 · 25.0%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-2.5186
eV/atom
Corrected total energy
-116.1510
eV
Raw total energy
-109.1281
eV

Electronic Structure

Indirect band gap
2.0290
eV
Direct band gap
2.0375
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_5_spg15

Decomposition

UCdO4 CdO

Computed at

2023-05-07 09:52:50.348778

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: agm005267394).

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 agm005267394
data_agm005267394
_cell_length_a     6.47341
_cell_length_b     6.47341
_cell_length_c     8.16677
_cell_angle_alpha  71.29179
_cell_angle_beta   71.29179
_cell_angle_gamma  49.41489
_cell_volume       243.16377
_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 0.00000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.67067 0.63058 0.72306 1.00000
  Cd2 Cd 0.36942 0.32933 0.77694 1.00000
  Cd3 Cd 0.63058 0.67067 0.22306 1.00000
  Cd4 Cd 0.32933 0.36942 0.27694 1.00000
  O1 O 0.61611 0.20278 0.46691 1.00000
  O2 O 0.38389 0.79722 0.53309 1.00000
  O3 O 0.00655 0.66460 0.63633 1.00000
  O4 O 0.80919 0.19081 0.75000 1.00000
  O5 O 0.33540 0.99345 0.86367 1.00000
  O6 O 0.20278 0.61611 0.96691 1.00000
  O7 O 0.79722 0.38389 0.03309 1.00000
  O8 O 0.66460 0.00655 0.13633 1.00000
  O9 O 0.19081 0.80919 0.25000 1.00000
  O10 O 0.99345 0.33540 0.36367 1.00000
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