Rb4Cd2H16Se4O23
Alexandria ALEXAlex-ID: agm006282970 · Space group: P1 (#1)
Basic Information
Formula
Rb4Cd2H16Se4O23
Alex-ID
agm006282970
Elements
5
Sites
49
Space group
P1 (#1)
Crystal system
triclinic
Volume
690.27
ų
Cell a
8.0194
Å
Cell b
8.0878
Å
Cell c
10.8433
Å
α angle
89.23
°
β angle
92.63
°
γ angle
100.72
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb4Cd2H16Se4O23
Rb
4.00 · 8.2%
Cd
2.00 · 4.1%
H
16.00 · 32.7%
Se
4.00 · 8.2%
O
23.00 · 46.9%
Energy & Stability
Energy above hull
0.0193
eV/atom
Formation energy
-1.4858
eV/atom
Corrected total energy
-258.3576
eV
Raw total energy
-242.2049
eV
Electronic Structure
Indirect band gap
2.6017
eV
Direct band gap
2.6561
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C4D16E23_2_spg1
Decomposition
Rb2Cd(SeO4)2 Rb2SeO4 CdSeO3 H2O
Computed at
2025-02-07 04:46:06
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: agm006282970).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006282970
data_agm006282970
_cell_length_a 8.01936
_cell_length_b 8.08779
_cell_length_c 10.84327
_cell_angle_alpha 89.23136
_cell_angle_beta 92.63131
_cell_angle_gamma 100.71988
_cell_volume 690.27225
_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 0.40641 0.08043 0.27102 1.00000
Rb2 Rb 0.89529 0.53077 0.24517 1.00000
Rb3 Rb 0.10501 0.44630 0.72897 1.00000
Rb4 Rb 0.53461 0.88501 0.76548 1.00000
Cd1 Cd 0.99773 0.00489 0.03026 1.00000
Cd2 Cd 0.50472 0.51070 0.49575 1.00000
H1 H 0.94947 0.07876 0.79137 1.00000
H2 H 0.89781 0.04342 0.28847 1.00000
H3 H 0.35416 0.19652 0.61220 1.00000
H4 H 0.34145 0.21171 0.98051 1.00000
H5 H 0.44560 0.28840 0.73205 1.00000
H6 H 0.24426 0.31863 0.06782 1.00000
H7 H 0.15902 0.34798 0.40741 1.00000
H8 H 0.26014 0.43396 0.29088 1.00000
H9 H 0.73363 0.57473 0.72908 1.00000
H10 H 0.83036 0.68993 0.62552 1.00000
H11 H 0.76555 0.68369 0.96115 1.00000
H12 H 0.56011 0.72911 0.27770 1.00000
H13 H 0.65343 0.78440 0.04243 1.00000
H14 H 0.67372 0.84287 0.37943 1.00000
H15 H 0.04793 0.93052 0.75714 1.00000
H16 H 0.04311 0.93240 0.28653 1.00000
Se1 Se 0.77243 0.20848 0.48211 1.00000
Se2 Se 0.72787 0.28597 0.89693 1.00000
Se3 Se 0.29413 0.67965 0.06554 1.00000
Se4 Se 0.20476 0.81653 0.53114 1.00000
O1 O 0.99662 0.01944 0.23802 1.00000
O2 O 0.81012 0.21985 0.02964 1.00000
O3 O 0.80123 0.19699 0.77658 1.00000
O4 O 0.97350 0.32182 0.47339 1.00000
O5 O 0.51505 0.22938 0.88444 1.00000
O6 O 0.25048 0.20169 0.04063 1.00000
O7 O 0.75204 0.05036 0.37219 1.00000
O8 O 0.65074 0.33974 0.40507 1.00000
O9 O 0.39044 0.30961 0.65085 1.00000
O10 O 0.27435 0.37574 0.37077 1.00000
O11 O 0.78491 0.49614 0.88098 1.00000
O12 O 0.31191 0.65377 0.91577 1.00000
O13 O 0.71478 0.63741 0.65160 1.00000
O14 O 0.62589 0.72193 0.35715 1.00000
O15 O 0.75454 0.79737 0.98916 1.00000
O16 O 0.32224 0.67185 0.57767 1.00000
O17 O 0.04430 0.79567 0.62923 1.00000
O18 O 0.48432 0.77270 0.12977 1.00000
O19 O 0.13414 0.78620 0.38494 1.00000
O20 O 0.23119 0.49335 0.13682 1.00000
O21 O 0.14970 0.79681 0.09569 1.00000
O22 O 0.33267 0.00409 0.54689 1.00000
O23 O 0.04222 0.01823 0.81977 1.00000
