NaCa2S9
Alexandria ALEXAlex-ID: agm101797366 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C9_597_spg1
NaS9 NaS6 CaS
2025-05-20 09:27:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101797366).
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 agm101797366
data_agm101797366
_cell_length_a 4.45358
_cell_length_b 9.54519
_cell_length_c 8.31654
_cell_angle_alpha 120.82854
_cell_angle_beta 80.25746
_cell_angle_gamma 98.27184
_cell_volume 298.52360
_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 0.07345 0.92849 0.00862 1.00000
Ca1 Ca 0.01669 0.82411 0.44076 1.00000
Ca2 Ca 0.75140 0.38745 0.64300 1.00000
S1 S 0.58542 0.87490 0.25113 1.00000
S2 S 0.80257 0.53977 0.05033 1.00000
S3 S 0.01604 0.45500 0.33943 1.00000
S4 S 0.72983 0.37710 0.14206 1.00000
S5 S 0.65562 0.96671 0.80167 1.00000
S6 S 0.43139 0.10788 0.34357 1.00000
S7 S 0.29761 0.61087 0.75123 1.00000
S8 S 0.19776 0.18023 0.61124 1.00000
S9 S 0.44223 0.74749 0.61697 1.00000
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