Sr6Ca4Cu17O29
Alexandria ALEXAlex-ID: agm005247289 · Space group: C2/m (#12)
Basic Information
Formula
Sr6Ca4Cu17O29
Alex-ID
agm005247289
Elements
4
Sites
56
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
750.40
ų
Cell a
8.8185
Å
Cell b
8.7922
Å
Cell c
11.3434
Å
α angle
71.09
°
β angle
71.01
°
γ angle
99.40
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr6Ca4Cu17O29
Sr
6.00 · 10.7%
Ca
4.00 · 7.1%
Cu
17.00 · 30.4%
O
29.00 · 51.8%
Energy & Stability
Energy above hull
0.0294
eV/atom
Formation energy
-1.7533
eV/atom
Corrected total energy
-330.8360
eV
Raw total energy
-310.4696
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
21.6778
Total magnetisation
3.3451
μB
Additional Information
Prototype ID
A4B6C17D29_0_spg12
Decomposition
SrCuO2 CaCu3O4 Sr(CuO2)2 CaO
Computed at
2024-10-07 04:36:32
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: agm005247289).
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 agm005247289
data_agm005247289
_cell_length_a 8.81850
_cell_length_b 8.79225
_cell_length_c 11.34339
_cell_angle_alpha 71.09129
_cell_angle_beta 71.00973
_cell_angle_gamma 99.40033
_cell_volume 750.40266
_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 0.43453 0.17195 0.40258 1.00000
Sr2 Sr 0.16290 0.42548 0.40258 1.00000
Sr3 Sr 0.56547 0.82805 0.59742 1.00000
Sr4 Sr 0.83710 0.57452 0.59742 1.00000
Sr5 Sr 0.62877 0.36216 0.00000 1.00000
Sr6 Sr 0.37123 0.63784 0.00000 1.00000
Ca1 Ca 0.78285 0.03127 0.19470 1.00000
Ca2 Ca 0.02245 0.77403 0.19470 1.00000
Ca3 Ca 0.21715 0.96873 0.80530 1.00000
Ca4 Ca 0.97755 0.22597 0.80530 1.00000
Cu1 Cu 0.23458 0.23302 0.20042 1.00000
Cu2 Cu 0.56500 0.56656 0.20042 1.00000
Cu3 Cu 0.76542 0.76698 0.79958 1.00000
Cu4 Cu 0.43500 0.43344 0.79958 1.00000
Cu5 Cu 0.83495 0.83401 1.00000 1.00000
Cu6 Cu 0.16505 0.16599 0.00000 1.00000
Cu7 Cu 0.35663 0.85663 0.28674 1.00000
Cu8 Cu 0.64337 0.14337 0.71326 1.00000
Cu9 Cu 0.50000 0.00000 0.00000 1.00000
Cu10 Cu 0.78697 0.28697 0.42606 1.00000
Cu11 Cu 0.21303 0.71303 0.57394 1.00000
Cu12 Cu 0.63441 0.63720 0.39867 1.00000
Cu13 Cu 0.96692 0.96413 0.39867 1.00000
Cu14 Cu 0.36559 0.36280 0.60133 1.00000
Cu15 Cu 0.03308 0.03587 0.60133 1.00000
Cu16 Cu 0.92964 0.42964 0.14072 1.00000
Cu17 Cu 0.07036 0.57036 0.85928 1.00000
O1 O 0.41373 0.87848 0.43086 1.00000
O2 O 0.15541 0.69066 0.43086 1.00000
O3 O 0.58627 0.12152 0.56914 1.00000
O4 O 0.84459 0.30934 0.56914 1.00000
O5 O 0.54271 0.04281 0.14411 1.00000
O6 O 0.31317 0.81307 0.14411 1.00000
O7 O 0.45729 0.95719 0.85589 1.00000
O8 O 0.68683 0.18693 0.85589 1.00000
O9 O 0.08933 0.63802 0.00000 1.00000
O10 O 0.91067 0.36198 1.00000 1.00000
O11 O 0.96908 0.47737 0.28259 1.00000
O12 O 0.74832 0.24003 0.28259 1.00000
O13 O 0.03092 0.52263 0.71741 1.00000
O14 O 0.25168 0.75997 0.71741 1.00000
O15 O 0.32883 0.33359 1.00000 1.00000
O16 O 0.67117 0.66641 0.00000 1.00000
O17 O 0.39980 0.39980 0.20040 1.00000
O18 O 0.60020 0.60020 0.79960 1.00000
O19 O 0.80607 0.80607 0.38787 1.00000
O20 O 0.19393 0.19393 0.61213 1.00000
O21 O 0.00000 0.00000 0.00000 1.00000
O22 O 0.13380 0.12726 0.40093 1.00000
O23 O 0.46527 0.47180 0.40093 1.00000
O24 O 0.86620 0.87274 0.59907 1.00000
O25 O 0.53473 0.52820 0.59907 1.00000
O26 O 0.73246 0.73538 0.19897 1.00000
O27 O 0.06857 0.06565 0.19897 1.00000
O28 O 0.26754 0.26462 0.80103 1.00000
O29 O 0.93143 0.93435 0.80103 1.00000
