Sr4CaYCu4Bi2(PbO8)2
Alexandria ALEXAlex-ID: agm005287877 · Space group: P2/c (#13)
Basic Information
Formula
Sr4CaYCu4Bi2(PbO8)2
Alex-ID
agm005287877
Elements
7
Sites
60
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
909.73
ų
Cell a
5.3892
Å
Cell b
5.4403
Å
Cell c
31.0298
Å
α angle
90.37
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr4CaYCu4Bi2(PbO8)2
Sr
8.00 · 13.3%
Ca
2.00 · 3.3%
Y
2.00 · 3.3%
Cu
8.00 · 13.3%
Bi
4.00 · 6.7%
Pb
4.00 · 6.7%
O
32.00 · 53.3%
Energy & Stability
Energy above hull
0.0160
eV/atom
Formation energy
-2.1436
eV/atom
Corrected total energy
-381.3586
eV
Raw total energy
-358.8854
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5757
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D2E4F4G16_3_spg13
Decomposition
SrCuO2 Sr2PbO4 CaCu3O4 Sr2Bi2O5 Y2O3 PbO
Computed at
2024-10-07 03:27:48
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: agm005287877).
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 agm005287877
data_agm005287877
_cell_length_a 5.38917
_cell_length_b 5.44029
_cell_length_c 31.02979
_cell_angle_alpha 90.36939
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 909.73156
_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
Sr1 Sr 0.46051 0.75561 0.36264 1.00000
Sr2 Sr 0.04209 0.74833 0.63606 1.00000
Sr3 Sr 0.46051 0.74439 0.13736 1.00000
Sr4 Sr 0.04209 0.75167 0.86394 1.00000
Sr5 Sr 0.53949 0.24439 0.63736 1.00000
Sr6 Sr 0.95791 0.25167 0.36394 1.00000
Sr7 Sr 0.53949 0.25561 0.86264 1.00000
Sr8 Sr 0.95791 0.24833 0.13606 1.00000
Ca1 Ca 0.46039 0.75000 0.25000 1.00000
Ca2 Ca 0.53961 0.25000 0.75000 1.00000
Y1 Y 0.03940 0.75000 0.75000 1.00000
Y2 Y 0.96060 0.25000 0.25000 1.00000
Cu1 Cu 0.96013 0.75154 0.30381 1.00000
Cu2 Cu 0.53979 0.74972 0.69374 1.00000
Cu3 Cu 0.96013 0.74846 0.19619 1.00000
Cu4 Cu 0.53979 0.75028 0.80626 1.00000
Cu5 Cu 0.03987 0.24846 0.69619 1.00000
Cu6 Cu 0.46021 0.25028 0.30626 1.00000
Cu7 Cu 0.03987 0.25154 0.80381 1.00000
Cu8 Cu 0.46021 0.24972 0.19374 1.00000
Bi1 Bi 0.00604 0.26679 0.54953 1.00000
Bi2 Bi 0.00604 0.23321 0.95047 1.00000
Bi3 Bi 0.99396 0.73321 0.45047 1.00000
Bi4 Bi 0.99396 0.76679 0.04953 1.00000
Pb1 Pb 0.48103 0.26462 0.45038 1.00000
Pb2 Pb 0.48103 0.23538 0.04962 1.00000
Pb3 Pb 0.51897 0.73538 0.54962 1.00000
Pb4 Pb 0.51897 0.76462 0.95038 1.00000
O1 O 0.71618 0.00481 0.29744 1.00000
O2 O 0.79470 0.99617 0.70226 1.00000
O3 O 0.71618 0.49519 0.20256 1.00000
O4 O 0.79470 0.50383 0.79774 1.00000
O5 O 0.28382 0.99519 0.70256 1.00000
O6 O 0.20530 0.00383 0.29774 1.00000
O7 O 0.28382 0.50481 0.79744 1.00000
O8 O 0.20530 0.49617 0.20226 1.00000
O9 O 0.45980 0.23011 0.37893 1.00000
O10 O 0.05289 0.21927 0.61708 1.00000
O11 O 0.45980 0.26989 0.12107 1.00000
O12 O 0.05289 0.28073 0.88292 1.00000
O13 O 0.54020 0.76989 0.62107 1.00000
O14 O 0.94711 0.78073 0.38292 1.00000
O15 O 0.54020 0.73011 0.87893 1.00000
O16 O 0.94711 0.71927 0.11708 1.00000
O17 O 0.61571 0.17662 0.94282 1.00000
O18 O 0.90789 0.14955 0.05398 1.00000
O19 O 0.61571 0.32338 0.55718 1.00000
O20 O 0.90789 0.35045 0.44602 1.00000
O21 O 0.38429 0.82338 0.05718 1.00000
O22 O 0.09211 0.85045 0.94602 1.00000
O23 O 0.38429 0.67662 0.44282 1.00000
O24 O 0.09211 0.64955 0.55398 1.00000
O25 O 0.20459 0.49709 0.29975 1.00000
O26 O 0.28422 0.50284 0.70032 1.00000
O27 O 0.20459 0.00291 0.20025 1.00000
O28 O 0.28422 0.99716 0.79968 1.00000
O29 O 0.79541 0.50291 0.70025 1.00000
O30 O 0.71578 0.49716 0.29968 1.00000
O31 O 0.79541 0.99709 0.79975 1.00000
O32 O 0.71578 0.00284 0.20032 1.00000
