Ba10Y5Cu15O34
Alexandria ALEXAlex-ID: agm005229342 · Space group: P-1 (#2)
Basic Information
Formula
Ba10Y5Cu15O34
Alex-ID
agm005229342
Elements
4
Sites
64
Space group
P-1 (#2)
Crystal system
triclinic
Volume
949.48
ų
Cell a
8.3881
Å
Cell b
9.0149
Å
Cell c
13.2260
Å
α angle
106.04
°
β angle
98.17
°
γ angle
84.23
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba10Y5Cu15O34
Ba
10.00 · 15.6%
Y
5.00 · 7.8%
Cu
15.00 · 23.4%
O
34.00 · 53.1%
Energy & Stability
Energy above hull
0.1504
eV/atom
Formation energy
-2.0500
eV/atom
Corrected total energy
-413.7189
eV
Raw total energy
-389.8410
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
22.9068
Total magnetisation
0.5417
μB
Additional Information
Prototype ID
A5B10C15D34_2_spg2
Decomposition
BaCuO2 Ba2Y(CuO2)4 Ba2(CuO2)3 Y2O3
Computed at
2024-10-08 01:56:20
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: agm005229342).
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 agm005229342
data_agm005229342
_cell_length_a 8.38812
_cell_length_b 9.01494
_cell_length_c 13.22604
_cell_angle_alpha 106.03576
_cell_angle_beta 98.17384
_cell_angle_gamma 84.23058
_cell_volume 949.47777
_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 0.66144 0.82795 0.83453 1.00000
Ba2 Ba 0.47239 0.43326 0.84013 1.00000
Ba3 Ba 0.27327 0.04029 0.83946 1.00000
Ba4 Ba 0.07060 0.62776 0.83443 1.00000
Ba5 Ba 0.86831 0.24158 0.84170 1.00000
Ba6 Ba 0.52673 0.55971 0.16054 1.00000
Ba7 Ba 0.32761 0.16674 0.15987 1.00000
Ba8 Ba 0.13856 0.77205 0.16547 1.00000
Ba9 Ba 0.93169 0.35842 0.15830 1.00000
Ba10 Ba 0.72940 0.97224 0.16557 1.00000
Y1 Y 0.60185 0.68824 0.49706 1.00000
Y2 Y 0.40000 0.30000 0.50000 1.00000
Y3 Y 0.19815 0.91176 0.50294 1.00000
Y4 Y 0.98801 0.48052 0.49945 1.00000
Y5 Y 0.81199 0.11948 0.50055 1.00000
Cu1 Cu 0.94237 0.87996 0.66181 1.00000
Cu2 Cu 0.73068 0.43678 0.64916 1.00000
Cu3 Cu 0.51105 0.05675 0.63650 1.00000
Cu4 Cu 0.34659 0.64662 0.64297 1.00000
Cu5 Cu 0.12363 0.26565 0.64667 1.00000
Cu6 Cu 0.85763 0.72004 0.33819 1.00000
Cu7 Cu 0.67637 0.33435 0.35333 1.00000
Cu8 Cu 0.45341 0.95338 0.35703 1.00000
Cu9 Cu 0.28895 0.54325 0.36350 1.00000
Cu10 Cu 0.06932 0.16322 0.35084 1.00000
Cu11 Cu 0.80921 0.62445 0.02315 1.00000
Cu12 Cu 0.59976 0.19130 0.99968 1.00000
Cu13 Cu 0.40000 0.80000 0.00000 1.00000
Cu14 Cu 0.20024 0.40870 0.00032 1.00000
Cu15 Cu 0.99079 0.97555 0.97685 1.00000
O1 O 0.96645 0.92773 0.81477 1.00000
O2 O 0.75792 0.52144 0.78819 1.00000
O3 O 0.56887 0.10149 0.77947 1.00000
O4 O 0.34910 0.71596 0.78612 1.00000
O5 O 0.16648 0.31765 0.78998 1.00000
O6 O 0.83355 0.67227 0.18523 1.00000
O7 O 0.63352 0.28235 0.21002 1.00000
O8 O 0.45090 0.88404 0.21388 1.00000
O9 O 0.23113 0.49851 0.22053 1.00000
O10 O 0.04208 0.07856 0.21181 1.00000
O11 O 0.80842 0.10476 0.00184 1.00000
O12 O 0.59390 0.68478 0.99579 1.00000
O13 O 0.40000 0.30000 0.00000 1.00000
O14 O 0.20610 0.91522 0.00421 1.00000
O15 O 0.99158 0.49524 0.99816 1.00000
O16 O 0.90000 0.80000 0.00000 1.00000
O17 O 0.68949 0.37741 0.00140 1.00000
O18 O 0.50635 0.99479 0.99983 1.00000
O19 O 0.29365 0.60521 0.00017 1.00000
O20 O 0.11051 0.22259 0.99860 1.00000
O21 O 0.04850 0.21677 0.49705 1.00000
O22 O 0.40806 0.54924 0.50300 1.00000
O23 O 0.39194 0.05076 0.49700 1.00000
O24 O 0.75150 0.38323 0.50295 1.00000
O25 O 0.02714 0.04727 0.62840 1.00000
O26 O 0.22010 0.44937 0.62341 1.00000
O27 O 0.42603 0.85038 0.61836 1.00000
O28 O 0.61832 0.22908 0.61858 1.00000
O29 O 0.85013 0.69552 0.59393 1.00000
O30 O 0.94987 0.90448 0.40607 1.00000
O31 O 0.18168 0.37092 0.38142 1.00000
O32 O 0.37397 0.74962 0.38164 1.00000
O33 O 0.57990 0.15063 0.37659 1.00000
O34 O 0.77286 0.55273 0.37160 1.00000
