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UCd2(AgO3)2

Alexandria ALEX

Alex-ID: agm004580920 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
UCd2(AgO3)2
Alex-ID
agm004580920
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.34
ų
Cell a
5.7997
Å
Cell b
5.7997
Å
Cell c
6.4497
Å
α angle
103.95
°
β angle
103.95
°
γ angle
117.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCd2(AgO3)2
U
1.00 · 9.1%
Cd
2.00 · 18.2%
Ag
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1152
eV/atom
Formation energy
-1.8100
eV/atom
Corrected total energy
-68.4971
eV
Raw total energy
-64.2834
eV

Electronic Structure

Indirect band gap
0.9407
eV
Direct band gap
1.0911
eV
DOS at Fermi level
-0.0278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Ag2O UCdO4 CdO

Computed at

2022-06-24 09:35:27.465336

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: agm004580920).

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 agm004580920
data_agm004580920
_cell_length_a     5.79967
_cell_length_b     5.79967
_cell_length_c     6.44967
_cell_angle_alpha  103.94828
_cell_angle_beta   103.94828
_cell_angle_gamma  117.07197
_cell_volume       171.34077
_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
  Cd1 Cd 0.33955 0.66045 0.50000 1.00000
  Cd2 Cd 0.66045 0.33955 0.50000 1.00000
  Ag1 Ag 0.80973 0.19027 0.00000 1.00000
  Ag2 Ag 0.19027 0.80973 0.00000 1.00000
  O1 O 0.81137 0.81137 0.71371 1.00000
  O2 O 0.09627 0.40397 0.69615 1.00000
  O3 O 0.18863 0.18863 0.28629 1.00000
  O4 O 0.40397 0.09627 0.69615 1.00000
  O5 O 0.90373 0.59603 0.30385 1.00000
  O6 O 0.59603 0.90373 0.30385 1.00000
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