Na2Sr3Ca4
Alexandria ALEXAlex-ID: agm005643181 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_610_spg15
Na Sr Ca
2023-06-27 11:43:19.773629
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005643181).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005643181
data_agm005643181
_cell_length_a 10.87564
_cell_length_b 8.77173
_cell_length_c 8.77173
_cell_angle_alpha 96.89071
_cell_angle_beta 82.75018
_cell_angle_gamma 82.75009
_cell_volume 815.59004
_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 0.41627 0.26889 0.51976 1.00000
Na2 Na 0.08373 0.48024 0.73111 1.00000
Na3 Na 0.58373 0.73111 0.48024 1.00000
Na4 Na 0.91627 0.51976 0.26889 1.00000
Sr1 Sr 0.74383 0.03118 0.30213 1.00000
Sr2 Sr 0.75618 0.69787 0.96882 1.00000
Sr3 Sr 0.25617 0.96882 0.69787 1.00000
Sr4 Sr 0.24382 0.30213 0.03118 1.00000
Sr5 Sr 0.25000 0.61720 0.38280 1.00000
Sr6 Sr 0.75000 0.38280 0.61720 1.00000
Ca1 Ca 0.40953 0.93841 0.18452 1.00000
Ca2 Ca 0.09047 0.81548 0.06159 1.00000
Ca3 Ca 0.59047 0.06159 0.81548 1.00000
Ca4 Ca 0.90953 0.18452 0.93841 1.00000
Ca5 Ca 0.07705 0.15357 0.39466 1.00000
Ca6 Ca 0.42295 0.60534 0.84643 1.00000
Ca7 Ca 0.92295 0.84643 0.60534 1.00000
Ca8 Ca 0.57705 0.39466 0.15357 1.00000
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