Ba6CaNd2(CuO2)12
Alexandria ALEXAlex-ID: agm010941124 · Space group: P-1 (#2)
Basic Information
Formula
Ba6CaNd2(CuO2)12
Alex-ID
agm010941124
Elements
5
Sites
45
Space group
P-1 (#2)
Crystal system
triclinic
Volume
635.43
ų
Cell a
5.5307
Å
Cell b
8.7218
Å
Cell c
13.9924
Å
α angle
82.87
°
β angle
84.35
°
γ angle
71.93
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba6CaNd2(CuO2)12
Ba
6.00 · 13.3%
Ca
1.00 · 2.2%
Nd
2.00 · 4.4%
Cu
12.00 · 26.7%
O
24.00 · 53.3%
Energy & Stability
Energy above hull
0.0164
eV/atom
Formation energy
-1.9459
eV/atom
Corrected total energy
-279.5666
eV
Raw total energy
-262.7116
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
10.6582
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
AB2C6D12E24_4_spg2
Decomposition
Ba2(CuO2)3 Ba2Nd(CuO2)4 CaCu3O4 CaO
Computed at
2025-01-28 11:33:51
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: agm010941124).
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 agm010941124
data_agm010941124
_cell_length_a 5.53069
_cell_length_b 8.72183
_cell_length_c 13.99243
_cell_angle_alpha 82.86912
_cell_angle_beta 84.35347
_cell_angle_gamma 71.93127
_cell_volume 635.42980
_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 0.95533 0.45544 0.26756 1.00000
Ba2 Ba 0.62111 0.12163 0.27204 1.00000
Ba3 Ba 0.28802 0.78775 0.27211 1.00000
Ba4 Ba 0.71198 0.21225 0.72789 1.00000
Ba5 Ba 0.37889 0.87837 0.72796 1.00000
Ba6 Ba 0.04467 0.54456 0.73244 1.00000
Ca1 Ca 0.00000 0.50000 0.00000 1.00000
Nd1 Nd 0.33522 0.82926 0.00002 1.00000
Nd2 Nd 0.66478 0.17074 0.99998 1.00000
Cu1 Cu 0.57087 0.57088 0.57431 1.00000
Cu2 Cu 0.23809 0.23762 0.57440 1.00000
Cu3 Cu 0.90485 0.90366 0.57432 1.00000
Cu4 Cu 0.42913 0.42912 0.42569 1.00000
Cu5 Cu 0.09515 0.09634 0.42568 1.00000
Cu6 Cu 0.76191 0.76238 0.42560 1.00000
Cu7 Cu 0.52120 0.52147 0.87191 1.00000
Cu8 Cu 0.18709 0.18979 0.87189 1.00000
Cu9 Cu 0.85542 0.85317 0.87194 1.00000
Cu10 Cu 0.47880 0.47853 0.12809 1.00000
Cu11 Cu 0.14458 0.14683 0.12806 1.00000
Cu12 Cu 0.81291 0.81021 0.12811 1.00000
O1 O 0.59207 0.59439 0.43773 1.00000
O2 O 0.26183 0.25990 0.43788 1.00000
O3 O 0.92754 0.92675 0.43775 1.00000
O4 O 0.40793 0.40561 0.56227 1.00000
O5 O 0.07246 0.07325 0.56225 1.00000
O6 O 0.73817 0.74010 0.56212 1.00000
O7 O 0.54922 0.54869 0.70704 1.00000
O8 O 0.21561 0.21524 0.70729 1.00000
O9 O 0.88219 0.88207 0.70719 1.00000
O10 O 0.45078 0.45131 0.29296 1.00000
O11 O 0.11781 0.11793 0.29281 1.00000
O12 O 0.78439 0.78476 0.29271 1.00000
O13 O 0.64666 0.64857 0.11039 1.00000
O14 O 0.31663 0.31446 0.11044 1.00000
O15 O 0.98171 0.98171 0.10951 1.00000
O16 O 0.35334 0.35143 0.88961 1.00000
O17 O 0.01829 0.01829 0.89049 1.00000
O18 O 0.68337 0.68554 0.88956 1.00000
O19 O 0.85057 0.35152 0.88769 1.00000
O20 O 0.51847 0.01861 0.88881 1.00000
O21 O 0.18662 0.68611 0.88766 1.00000
O22 O 0.81338 0.31389 0.11234 1.00000
O23 O 0.48153 0.98139 0.11119 1.00000
O24 O 0.14943 0.64848 0.11231 1.00000
