Ba11Cu5Bi8O29
Alexandria ALEXAlex-ID: agm005263405 · Space group: C2/m (#12)
Basic Information
Formula
Ba11Cu5Bi8O29
Alex-ID
agm005263405
Elements
4
Sites
53
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
947.80
ų
Cell a
5.3036
Å
Cell b
12.8153
Å
Cell c
14.1981
Å
α angle
88.77
°
β angle
100.76
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba11Cu5Bi8O29
Ba
11.00 · 20.8%
Cu
5.00 · 9.4%
Bi
8.00 · 15.1%
O
29.00 · 54.7%
Energy & Stability
Energy above hull
0.1306
eV/atom
Formation energy
-1.9779
eV/atom
Corrected total energy
-321.6135
eV
Raw total energy
-301.2471
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7309
Total magnetisation
0.0010
μB
Additional Information
Prototype ID
A5B8C11D29_0_spg12
Decomposition
Ba2Bi2O5 Ba2(CuO2)3 Ba(CuO)2 CuO
Computed at
2024-10-07 05:59:09
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: agm005263405).
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 agm005263405
data_agm005263405
_cell_length_a 5.30357
_cell_length_b 12.81535
_cell_length_c 14.19812
_cell_angle_alpha 88.77350
_cell_angle_beta 100.76436
_cell_angle_gamma 90.00000
_cell_volume 947.79941
_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
Ba1 Ba 0.03412 0.23521 0.06823 1.00000
Ba2 Ba 0.96588 0.76479 0.93177 1.00000
Ba3 Ba 0.43295 0.54565 0.86589 1.00000
Ba4 Ba 0.56705 0.45435 0.13411 1.00000
Ba5 Ba 0.36757 0.15457 0.73515 1.00000
Ba6 Ba 0.63243 0.84543 0.26485 1.00000
Ba7 Ba 0.09941 0.65463 0.19882 1.00000
Ba8 Ba 0.90059 0.34537 0.80118 1.00000
Ba9 Ba 0.19662 0.03753 0.39324 1.00000
Ba10 Ba 0.80338 0.96247 0.60676 1.00000
Ba11 Ba 0.50000 0.00000 0.00000 1.00000
Cu1 Cu 0.47346 0.28747 0.94691 1.00000
Cu2 Cu 0.52654 0.71253 0.05309 1.00000
Cu3 Cu 0.00000 0.50000 0.00000 1.00000
Cu4 Cu 0.93654 0.08407 0.87308 1.00000
Cu5 Cu 0.06346 0.91593 0.12692 1.00000
Bi1 Bi 0.16807 0.36518 0.33614 1.00000
Bi2 Bi 0.83193 0.63482 0.66386 1.00000
Bi3 Bi 0.24609 0.73918 0.49218 1.00000
Bi4 Bi 0.75391 0.26082 0.50782 1.00000
Bi5 Bi 0.62675 0.17631 0.25350 1.00000
Bi6 Bi 0.37325 0.82369 0.74650 1.00000
Bi7 Bi 0.29724 0.42611 0.59448 1.00000
Bi8 Bi 0.70276 0.57389 0.40552 1.00000
O1 O 0.26720 0.26575 0.53439 1.00000
O2 O 0.73280 0.73425 0.46561 1.00000
O3 O 0.68998 0.18866 0.90418 1.00000
O4 O 0.31002 0.81134 0.09582 1.00000
O5 O 0.78580 0.81134 0.09582 1.00000
O6 O 0.21420 0.18866 0.90418 1.00000
O7 O 0.36859 0.37625 0.73717 1.00000
O8 O 0.63141 0.62375 0.26283 1.00000
O9 O 0.72566 0.09368 0.45132 1.00000
O10 O 0.27434 0.90632 0.54868 1.00000
O11 O 0.26157 0.60233 0.03240 1.00000
O12 O 0.73843 0.39767 0.96760 1.00000
O13 O 0.22917 0.39767 0.96760 1.00000
O14 O 0.77083 0.60233 0.03240 1.00000
O15 O 0.55836 0.24805 0.11671 1.00000
O16 O 0.44164 0.75195 0.88329 1.00000
O17 O 0.31354 0.64538 0.62708 1.00000
O18 O 0.68646 0.35462 0.37292 1.00000
O19 O 0.13894 0.20819 0.27787 1.00000
O20 O 0.86106 0.79181 0.72213 1.00000
O21 O 0.20109 0.58061 0.40218 1.00000
O22 O 0.79891 0.41939 0.59782 1.00000
O23 O 0.40242 0.96971 0.80484 1.00000
O24 O 0.59758 0.03029 0.19516 1.00000
O25 O 0.09964 0.43173 0.19929 1.00000
O26 O 0.90036 0.56827 0.80071 1.00000
O27 O 0.86743 0.11125 0.73485 1.00000
O28 O 0.13257 0.88875 0.26515 1.00000
O29 O 0.00000 0.00000 0.00000 1.00000
