Na2Sr12Ca5
Alexandria ALEXAlex-ID: agm005647665 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_302_spg71
Na Sr Ca
2023-06-26 01:13:06.572672
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005647665).
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
@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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005647665
data_agm005647665
_cell_length_a 6.29154
_cell_length_b 14.04236
_cell_length_c 14.04236
_cell_angle_alpha 52.66795
_cell_angle_beta 77.06768
_cell_angle_gamma 77.06768
_cell_volume 955.20572
_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
Na1 Na 1.00000 0.23409 0.76591 1.00000
Na2 Na 0.00000 0.76591 0.23409 1.00000
Sr1 Sr 0.09701 0.90329 0.90329 1.00000
Sr2 Sr 0.20014 0.54211 0.05775 1.00000
Sr3 Sr 0.20014 0.05775 0.54211 1.00000
Sr4 Sr 0.59151 0.64435 0.17316 1.00000
Sr5 Sr 0.59151 0.17316 0.64435 1.00000
Sr6 Sr 0.08799 0.41244 0.41244 1.00000
Sr7 Sr 0.91201 0.58756 0.58756 1.00000
Sr8 Sr 0.40849 0.35565 0.82684 1.00000
Sr9 Sr 0.40849 0.82684 0.35565 1.00000
Sr10 Sr 0.79986 0.45789 0.94225 1.00000
Sr11 Sr 0.79986 0.94225 0.45789 1.00000
Sr12 Sr 0.90299 0.09671 0.09671 1.00000
Ca1 Ca 0.30611 0.19360 0.19360 1.00000
Ca2 Ca 0.70565 0.29446 0.29446 1.00000
Ca3 Ca 0.50000 0.00000 0.00000 1.00000
Ca4 Ca 0.29435 0.70554 0.70554 1.00000
Ca5 Ca 0.69389 0.80640 0.80640 1.00000
Get direct link