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RbCdAsO4

Alexandria ALEX

Alex-ID: agm005049367 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
RbCdAsO4
Alex-ID
agm005049367
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
252.31
ų
Cell a
5.7925
Å
Cell b
6.0348
Å
Cell c
7.5403
Å
α angle
90.00
°
β angle
106.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCdAsO4
Rb
2.00 · 14.3%
Cd
2.00 · 14.3%
As
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-1.8251
eV/atom
Corrected total energy
-78.2980
eV
Raw total energy
-72.6796
eV

Electronic Structure

Indirect band gap
2.4209
eV
Direct band gap
2.4688
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

Rb2CdAs2O7 CdO

Computed at

2022-07-15 19:51:15.353493

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: agm005049367).

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 agm005049367
data_agm005049367
_cell_length_a     5.79252
_cell_length_b     6.03483
_cell_length_c     7.54029
_cell_angle_alpha  90.00000
_cell_angle_beta   106.82135
_cell_angle_gamma  90.00000
_cell_volume       252.30668
_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
  Rb1 Rb 0.70537 0.75000 0.93717 1.00000
  Rb2 Rb 0.29463 0.25000 0.06283 1.00000
  Cd1 Cd 0.80040 0.75000 0.46291 1.00000
  Cd2 Cd 0.19960 0.25000 0.53709 1.00000
  As1 As 0.25782 0.75000 0.34662 1.00000
  As2 As 0.74218 0.25000 0.65338 1.00000
  O1 O 0.94578 0.47096 0.68429 1.00000
  O2 O 0.05422 0.97096 0.31571 1.00000
  O3 O 0.05422 0.52904 0.31571 1.00000
  O4 O 0.94578 0.02904 0.68429 1.00000
  O5 O 0.42845 0.75000 0.19405 1.00000
  O6 O 0.57155 0.25000 0.80595 1.00000
  O7 O 0.45662 0.75000 0.56455 1.00000
  O8 O 0.54338 0.25000 0.43545 1.00000
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