Cd2Bi6Rh8O27
Alexandria ALEXAlex-ID: agm008668283 · Space group: C2 (#5)
Basic Information
Formula
Cd2Bi6Rh8O27
Alex-ID
agm008668283
Elements
4
Sites
43
Space group
C2 (#5)
Crystal system
monoclinic
Volume
542.84
ų
Cell a
7.2687
Å
Cell b
7.2687
Å
Cell c
10.2746
Å
α angle
89.72
°
β angle
90.28
°
γ angle
90.05
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cd2Bi6Rh8O27
Cd
2.00 · 4.7%
Bi
6.00 · 14.0%
Rh
8.00 · 18.6%
O
27.00 · 62.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.4277
eV/atom
Corrected total energy
-279.2081
eV
Raw total energy
-260.2463
eV
Electronic Structure
Indirect band gap
0.0230
eV
Direct band gap
0.0351
eV
DOS at Fermi level
15.4227
Total magnetisation
-0.0004
μB
Additional Information
Prototype ID
A2B6C8D27_0_spg5
Decomposition
Cd2Bi6Rh8O27
Computed at
2024-12-11 13:58:59
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: agm008668283).
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 agm008668283
data_agm008668283
_cell_length_a 7.26875
_cell_length_b 7.26875
_cell_length_c 10.27458
_cell_angle_alpha 89.72422
_cell_angle_beta 90.27578
_cell_angle_gamma 90.04590
_cell_volume 542.84146
_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
Cd1 Cd 0.25269 0.49353 0.88213 1.00000
Cd2 Cd 0.49353 0.25269 0.11787 1.00000
Bi1 Bi 0.74933 0.00345 0.36735 1.00000
Bi2 Bi 0.74358 0.48988 0.88720 1.00000
Bi3 Bi 0.25255 0.00574 0.36868 1.00000
Bi4 Bi 0.00345 0.74933 0.63265 1.00000
Bi5 Bi 0.00574 0.25255 0.63132 1.00000
Bi6 Bi 0.48988 0.74358 0.11280 1.00000
Rh1 Rh 0.75129 0.99941 0.87349 1.00000
Rh2 Rh 0.25222 0.50190 0.37611 1.00000
Rh3 Rh 0.75077 0.50143 0.37575 1.00000
Rh4 Rh 0.25240 0.00058 0.87248 1.00000
Rh5 Rh 0.99941 0.75129 0.12651 1.00000
Rh6 Rh 0.50190 0.25222 0.62389 1.00000
Rh7 Rh 0.00058 0.25240 0.12752 1.00000
Rh8 Rh 0.50143 0.75077 0.62425 1.00000
O1 O 0.00279 0.00200 0.20676 1.00000
O2 O 0.49979 0.50058 0.71133 1.00000
O3 O 0.00200 0.00279 0.79324 1.00000
O4 O 0.50058 0.49979 0.28867 1.00000
O5 O 0.70898 0.70898 0.50000 1.00000
O6 O 0.21370 0.21370 0.00000 1.00000
O7 O 0.29496 0.29496 0.50000 1.00000
O8 O 0.79300 0.79300 0.00000 1.00000
O9 O 0.29511 0.70935 0.49954 1.00000
O10 O 0.78969 0.20932 0.99998 1.00000
O11 O 0.70935 0.29511 0.50046 1.00000
O12 O 0.20932 0.78969 0.00002 1.00000
O13 O 0.99512 0.50124 0.04427 1.00000
O14 O 0.50241 0.00215 0.53979 1.00000
O15 O 0.00215 0.50241 0.46021 1.00000
O16 O 0.50124 0.99512 0.95573 1.00000
O17 O 0.29423 0.78961 0.75126 1.00000
O18 O 0.78961 0.29423 0.24874 1.00000
O19 O 0.71032 0.21004 0.75001 1.00000
O20 O 0.21004 0.71032 0.24999 1.00000
O21 O 0.71204 0.79172 0.74925 1.00000
O22 O 0.21043 0.29534 0.25016 1.00000
O23 O 0.29534 0.21043 0.74984 1.00000
O24 O 0.79172 0.71204 0.25075 1.00000
O25 O 0.98471 0.49877 0.76689 1.00000
O26 O 0.49877 0.98471 0.23311 1.00000
O27 O 0.00027 0.00027 0.50000 1.00000
