CdBi6P2O15
Alexandria ALEXAlex-ID: agm020275220 · Space group: C2 (#5)
Basic Information
Formula
CdBi6P2O15
Alex-ID
agm020275220
Elements
4
Sites
48
Space group
C2 (#5)
Crystal system
monoclinic
Volume
752.65
ų
Cell a
8.4861
Å
Cell b
8.4861
Å
Cell c
17.1626
Å
α angle
77.53
°
β angle
77.53
°
γ angle
38.72
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CdBi6P2O15
Cd
2.00 · 4.2%
Bi
12.00 · 25.0%
P
4.00 · 8.3%
O
30.00 · 62.5%
Energy & Stability
Energy above hull
0.0029
eV/atom
Formation energy
-2.0242
eV/atom
Corrected total energy
-315.9655
eV
Raw total energy
-294.8967
eV
Electronic Structure
Indirect band gap
2.7519
eV
Direct band gap
2.7720
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C6D15_10_spg5
Decomposition
CdO Bi3PO7
Computed at
2024-09-22 11:07:01.053541
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: agm020275220).
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 agm020275220
data_agm020275220
_cell_length_a 8.48609
_cell_length_b 8.48609
_cell_length_c 17.16257
_cell_angle_alpha 77.52723
_cell_angle_beta 77.52723
_cell_angle_gamma 38.72491
_cell_volume 752.65010
_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 0.41072 0.94112 0.24500 1.00000
Cd2 Cd 0.05888 0.58928 0.75500 1.00000
Bi1 Bi 0.87765 0.54384 0.60709 1.00000
Bi2 Bi 0.23277 0.87957 0.08791 1.00000
Bi3 Bi 0.16358 0.76223 0.41012 1.00000
Bi4 Bi 0.76651 0.25773 0.26397 1.00000
Bi5 Bi 0.07495 0.61968 0.24100 1.00000
Bi6 Bi 0.38032 0.92505 0.75900 1.00000
Bi7 Bi 0.45616 0.12235 0.39291 1.00000
Bi8 Bi 0.23777 0.83642 0.58988 1.00000
Bi9 Bi 0.58327 0.22164 0.08213 1.00000
Bi10 Bi 0.74227 0.23349 0.73603 1.00000
Bi11 Bi 0.77836 0.41673 0.91787 1.00000
Bi12 Bi 0.12043 0.76723 0.91209 1.00000
P1 P 0.90846 0.48627 0.10809 1.00000
P2 P 0.51373 0.09154 0.89191 1.00000
P3 P 0.47146 0.24898 0.58366 1.00000
P4 P 0.75102 0.52854 0.41634 1.00000
O1 O 0.37098 0.54049 0.16079 1.00000
O2 O 0.06428 0.84032 0.70226 1.00000
O3 O 0.71702 0.70105 0.34243 1.00000
O4 O 0.31393 0.38664 0.50893 1.00000
O5 O 0.61336 0.68607 0.49107 1.00000
O6 O 0.93742 0.06258 0.00000 1.00000
O7 O 0.88907 0.03446 0.16484 1.00000
O8 O 0.76246 0.94973 0.83430 1.00000
O9 O 0.51238 0.69636 0.65845 1.00000
O10 O 0.72071 0.96726 0.57208 1.00000
O11 O 0.03274 0.27929 0.42792 1.00000
O12 O 0.81107 0.98390 0.35027 1.00000
O13 O 0.79930 0.61248 0.73646 1.00000
O14 O 0.51851 0.38316 0.60167 1.00000
O15 O 0.38752 0.20070 0.26354 1.00000
O16 O 0.61684 0.48149 0.39833 1.00000
O17 O 0.01610 0.18893 0.64973 1.00000
O18 O 0.45951 0.62902 0.83921 1.00000
O19 O 0.15968 0.93572 0.29774 1.00000
O20 O 0.96554 0.11093 0.83516 1.00000
O21 O 0.56588 0.07828 0.97471 1.00000
O22 O 0.45318 0.54682 0.00000 1.00000
O23 O 0.03110 0.55644 0.10995 1.00000
O24 O 0.30293 0.37431 0.85591 1.00000
O25 O 0.44356 0.96890 0.89005 1.00000
O26 O 0.92172 0.43412 0.02529 1.00000
O27 O 0.29895 0.28298 0.65757 1.00000
O28 O 0.62569 0.69707 0.14409 1.00000
O29 O 0.05027 0.23754 0.16570 1.00000
O30 O 0.30364 0.48762 0.34155 1.00000
