Cs4Mg2H16Se4O23
Alexandria ALEXAlex-ID: agm006282988 · 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
A2B4C4D16E23_3_spg1
MgH4SeO5 Cs2MgH12(SeO7)2 Cs2SeO4
2025-02-02 04:31:53
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006282988).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006282988
data_agm006282988
_cell_length_a 7.79964
_cell_length_b 7.90040
_cell_length_c 11.14047
_cell_angle_alpha 86.31604
_cell_angle_beta 86.71670
_cell_angle_gamma 82.71204
_cell_volume 678.68850
_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
Cs1 Cs 0.10415 0.58786 0.26158 1.00000
Cs2 Cs 0.53099 0.11704 0.24062 1.00000
Cs3 Cs 0.43123 0.88028 0.74094 1.00000
Cs4 Cs 0.87431 0.45573 0.76503 1.00000
Mg1 Mg 0.99805 0.00886 0.03354 1.00000
Mg2 Mg 0.51344 0.48807 0.49787 1.00000
H1 H 0.06367 0.07265 0.80433 1.00000
H2 H 0.04464 0.11021 0.27233 1.00000
H3 H 0.20276 0.62071 0.59642 1.00000
H4 H 0.20691 0.70147 0.97308 1.00000
H5 H 0.29094 0.53348 0.71416 1.00000
H6 H 0.31642 0.79639 0.05782 1.00000
H7 H 0.37239 0.81682 0.41924 1.00000
H8 H 0.46050 0.72334 0.30382 1.00000
H9 H 0.56126 0.26374 0.70911 1.00000
H10 H 0.67464 0.16888 0.60566 1.00000
H11 H 0.69259 0.21931 0.97254 1.00000
H12 H 0.72799 0.45021 0.29371 1.00000
H13 H 0.78991 0.32846 0.05747 1.00000
H14 H 0.84049 0.33568 0.39022 1.00000
H15 H 0.91174 0.96319 0.77802 1.00000
H16 H 0.93550 0.95740 0.27260 1.00000
Se1 Se 0.20044 0.21220 0.48491 1.00000
Se2 Se 0.28789 0.28377 0.89617 1.00000
Se3 Se 0.68162 0.69599 0.07120 1.00000
Se4 Se 0.81766 0.79236 0.52646 1.00000
O1 O 0.01241 0.02072 0.21745 1.00000
O2 O 0.20028 0.19275 0.02150 1.00000
O3 O 0.20561 0.21226 0.77541 1.00000
O4 O 0.31172 0.01357 0.47093 1.00000
O5 O 0.23932 0.49747 0.88688 1.00000
O6 O 0.20607 0.80823 0.01452 1.00000
O7 O 0.05041 0.23911 0.37238 1.00000
O8 O 0.34809 0.34614 0.42384 1.00000
O9 O 0.31654 0.57548 0.63058 1.00000
O10 O 0.41283 0.70197 0.38690 1.00000
O11 O 0.50392 0.23083 0.88242 1.00000
O12 O 0.65249 0.67696 0.92723 1.00000
O13 O 0.61358 0.28219 0.62714 1.00000
O14 O 0.72136 0.39874 0.37725 1.00000
O15 O 0.80118 0.21966 0.01456 1.00000
O16 O 0.66625 0.66369 0.57281 1.00000
O17 O 0.79516 0.95257 0.62188 1.00000
O18 O 0.76125 0.50615 0.13764 1.00000
O19 O 0.79256 0.86377 0.38385 1.00000
O20 O 0.49130 0.76152 0.14417 1.00000
O21 O 0.81853 0.83770 0.08972 1.00000
O22 O 0.00899 0.67242 0.53947 1.00000
O23 O 0.98393 0.99190 0.84171 1.00000
