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UAlCd2O6

Alexandria ALEX

Alex-ID: agm004948845 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
UAlCd2O6
Alex-ID
agm004948845
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
124.83
ų
Cell a
5.5270
Å
Cell b
5.5270
Å
Cell c
5.6962
Å
α angle
60.98
°
β angle
60.98
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAlCd2O6
U
1.00 · 10.0%
Al
1.00 · 10.0%
Cd
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-2.6825
eV/atom
Corrected total energy
-73.4553
eV
Raw total energy
-69.2415
eV

Electronic Structure

Indirect band gap
0.1232
eV
Direct band gap
0.2970
eV
DOS at Fermi level
3.3337
Total magnetisation
0.9937
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

UCdO4 Al4CdO7 Cd CdO

Computed at

2023-01-14 18:56:51.630473

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: agm004948845).

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 agm004948845
data_agm004948845
_cell_length_a     5.52698
_cell_length_b     5.52700
_cell_length_c     5.69620
_cell_angle_alpha  60.97767
_cell_angle_beta   60.97723
_cell_angle_gamma  59.99995
_cell_volume       124.82683
_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 0.81665 0.81665 0.55004 1.00000
  Al1 Al 0.31746 0.31746 0.04762 1.00000
  Cd1 Cd 0.55503 0.55502 0.33491 1.00000
  Cd2 Cd 0.04909 0.04909 0.85273 1.00000
  O1 O 0.56070 0.17871 0.27511 1.00000
  O2 O 0.17872 0.98547 0.27510 1.00000
  O3 O 0.98546 0.56070 0.27511 1.00000
  O4 O 0.45618 0.65151 0.80155 1.00000
  O5 O 0.65151 0.09079 0.80152 1.00000
  O6 O 0.09080 0.45619 0.80152 1.00000
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