RbCd(BO2)3
Alexandria ALEXAlex-ID: agm005288924 · Space group: C2/c (#15)
Basic Information
Formula
RbCd(BO2)3
Alex-ID
agm005288924
Elements
4
Sites
44
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
633.75
ų
Cell a
7.4943
Å
Cell b
7.7231
Å
Cell c
12.9789
Å
α angle
82.67
°
β angle
74.76
°
γ angle
60.98
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbCd(BO2)3
Rb
4.00 · 9.1%
Cd
4.00 · 9.1%
B
12.00 · 27.3%
O
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0055
eV/atom
Formation energy
-2.5576
eV/atom
Corrected total energy
-319.2272
eV
Raw total energy
-302.3722
eV
Electronic Structure
Indirect band gap
3.6910
eV
Direct band gap
3.7075
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D6_31_spg15
Decomposition
RbCd(BO2)3
Computed at
2024-10-03 22:37:44
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: agm005288924).
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 agm005288924
data_agm005288924
_cell_length_a 7.49431
_cell_length_b 7.72305
_cell_length_c 12.97890
_cell_angle_alpha 82.67146
_cell_angle_beta 74.75753
_cell_angle_gamma 60.97503
_cell_volume 633.75339
_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 0.31846 0.98417 0.87093 1.00000
Rb2 Rb 0.69738 0.98417 0.62907 1.00000
Rb3 Rb 0.68154 0.01583 0.12907 1.00000
Rb4 Rb 0.30262 0.01583 0.37093 1.00000
Cd1 Cd 0.34768 0.64223 0.62311 1.00000
Cd2 Cd 0.01009 0.64223 0.87689 1.00000
Cd3 Cd 0.65232 0.35777 0.37689 1.00000
Cd4 Cd 0.98991 0.35777 0.12311 1.00000
B1 B 0.03139 0.47015 0.65828 1.00000
B2 B 0.49846 0.47015 0.84172 1.00000
B3 B 0.96861 0.52985 0.34172 1.00000
B4 B 0.50154 0.52985 0.15828 1.00000
B5 B 0.17671 0.11312 0.62705 1.00000
B6 B 0.71017 0.11312 0.87295 1.00000
B7 B 0.82329 0.88688 0.37295 1.00000
B8 B 0.28983 0.88688 0.12705 1.00000
B9 B 0.16741 0.64657 0.41068 1.00000
B10 B 0.18602 0.64657 0.08932 1.00000
B11 B 0.83259 0.35343 0.58932 1.00000
B12 B 0.81398 0.35343 0.91068 1.00000
O1 O 0.33503 0.93097 0.62689 1.00000
O2 O 0.73399 0.93097 0.87311 1.00000
O3 O 0.66497 0.06903 0.37311 1.00000
O4 O 0.26601 0.06903 0.12689 1.00000
O5 O 0.33979 0.61459 0.44049 1.00000
O6 O 0.04563 0.61459 0.05951 1.00000
O7 O 0.66021 0.38541 0.55951 1.00000
O8 O 0.95437 0.38541 0.94049 1.00000
O9 O 0.18552 0.27249 0.66385 1.00000
O10 O 0.54198 0.27249 0.83615 1.00000
O11 O 0.81448 0.72751 0.33615 1.00000
O12 O 0.45802 0.72751 0.16385 1.00000
O13 O 0.85424 0.50633 0.62272 1.00000
O14 O 0.63943 0.50633 0.87728 1.00000
O15 O 0.14576 0.49367 0.37728 1.00000
O16 O 0.36057 0.49367 0.12272 1.00000
O17 O 0.99819 0.15876 0.58929 1.00000
O18 O 0.84305 0.15876 0.91071 1.00000
O19 O 0.00181 0.84124 0.41071 1.00000
O20 O 0.15695 0.84124 0.08929 1.00000
O21 O 0.04845 0.62224 0.68646 1.00000
O22 O 0.32931 0.62224 0.81354 1.00000
O23 O 0.95155 0.37776 0.31354 1.00000
O24 O 0.67069 0.37776 0.18646 1.00000
