Ba8CaLa3(CuO2)12
Alexandria ALEXAlex-ID: agm010948826 · Space group: C2/m (#12)
Basic Information
Formula
Ba8CaLa3(CuO2)12
Alex-ID
agm010948826
Elements
5
Sites
48
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
754.18
ų
Cell a
8.7746
Å
Cell b
8.7746
Å
Cell c
12.8825
Å
α angle
74.16
°
β angle
74.16
°
γ angle
52.98
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba8CaLa3(CuO2)12
Ba
8.00 · 16.7%
Ca
1.00 · 2.1%
La
3.00 · 6.3%
Cu
12.00 · 25.0%
O
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0040
eV/atom
Formation energy
-2.1583
eV/atom
Corrected total energy
-304.6807
eV
Raw total energy
-287.8257
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
27.3664
Total magnetisation
0.9436
μB
Additional Information
Prototype ID
AB3C8D12E24_0_spg12
Decomposition
BaCuO2 Ba2La(CuO2)4 CaO Ba(CuO)2 La2O3
Computed at
2024-09-06 02:30:30.870212
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: agm010948826).
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 agm010948826
data_agm010948826
_cell_length_a 8.77460
_cell_length_b 8.77460
_cell_length_c 12.88248
_cell_angle_alpha 74.15558
_cell_angle_beta 74.15558
_cell_angle_gamma 52.97880
_cell_volume 754.17515
_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 0.67363 0.67363 0.80576 1.00000
Ba2 Ba 0.17331 0.17331 0.80608 1.00000
Ba3 Ba 0.42348 0.42348 0.80601 1.00000
Ba4 Ba 0.92479 0.92479 0.80063 1.00000
Ba5 Ba 0.82669 0.82669 0.19392 1.00000
Ba6 Ba 0.32637 0.32637 0.19424 1.00000
Ba7 Ba 0.57652 0.57652 0.19399 1.00000
Ba8 Ba 0.07521 0.07521 0.19937 1.00000
Ca1 Ca 0.00000 0.00000 0.50000 1.00000
La1 La 0.75212 0.75212 0.49993 1.00000
La2 La 0.50000 0.50000 0.50000 1.00000
La3 La 0.24788 0.24788 0.50007 1.00000
Cu1 Cu 0.50000 0.00000 0.00000 1.00000
Cu2 Cu 0.00000 0.50000 0.00000 1.00000
Cu3 Cu 0.24980 0.75020 0.00000 1.00000
Cu4 Cu 0.75020 0.24980 0.00000 1.00000
Cu5 Cu 0.33757 0.83998 0.64084 1.00000
Cu6 Cu 0.83998 0.33757 0.64084 1.00000
Cu7 Cu 0.08955 0.59195 0.64088 1.00000
Cu8 Cu 0.59195 0.08955 0.64088 1.00000
Cu9 Cu 0.40805 0.91045 0.35912 1.00000
Cu10 Cu 0.91045 0.40805 0.35912 1.00000
Cu11 Cu 0.16002 0.66243 0.35916 1.00000
Cu12 Cu 0.66243 0.16002 0.35916 1.00000
O1 O 0.28740 0.78652 0.85320 1.00000
O2 O 0.78652 0.28740 0.85320 1.00000
O3 O 0.03697 0.53570 0.85320 1.00000
O4 O 0.53570 0.03697 0.85320 1.00000
O5 O 0.46430 0.96303 0.14680 1.00000
O6 O 0.96303 0.46430 0.14680 1.00000
O7 O 0.21348 0.71260 0.14680 1.00000
O8 O 0.71260 0.21348 0.14680 1.00000
O9 O 0.46741 0.96735 0.63038 1.00000
O10 O 0.96735 0.46741 0.63038 1.00000
O11 O 0.21790 0.71694 0.63021 1.00000
O12 O 0.71694 0.21790 0.63021 1.00000
O13 O 0.59317 0.59317 0.62921 1.00000
O14 O 0.09257 0.09257 0.62882 1.00000
O15 O 0.34218 0.34218 0.62922 1.00000
O16 O 0.84296 0.84296 0.62882 1.00000
O17 O 0.53259 0.03265 0.36962 1.00000
O18 O 0.03265 0.53259 0.36962 1.00000
O19 O 0.28306 0.78210 0.36979 1.00000
O20 O 0.78210 0.28306 0.36979 1.00000
O21 O 0.65782 0.65782 0.37078 1.00000
O22 O 0.15704 0.15704 0.37118 1.00000
O23 O 0.40683 0.40683 0.37079 1.00000
O24 O 0.90743 0.90743 0.37118 1.00000
