Na3GaP2H2O9
Alexandria ALEXAlex-ID: agm003242510 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D3E9_0_spg12
Na3GaP2H2O9
2021-12-16 23:17:06.990096
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003242510).
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 agm003242510
data_agm003242510
_cell_length_a 8.58454
_cell_length_b 8.58454
_cell_length_c 7.15968
_cell_angle_alpha 83.92306
_cell_angle_beta 83.92306
_cell_angle_gamma 49.87965
_cell_volume 400.71398
_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 0.76442 0.23558 0.00000 1.00000
Na2 Na 0.23558 0.76442 0.00000 1.00000
Na3 Na 0.61068 0.61068 0.29472 1.00000
Na4 Na 0.38932 0.38932 0.70528 1.00000
Na5 Na 0.00000 0.50000 0.50000 1.00000
Na6 Na 0.50000 0.00000 0.50000 1.00000
Ga1 Ga 0.00000 0.50000 0.00000 1.00000
Ga2 Ga 0.50000 0.00000 0.00000 1.00000
P1 P 0.37892 0.37892 0.22499 1.00000
P2 P 0.62108 0.62108 0.77501 1.00000
P3 P 0.11737 0.11737 0.29858 1.00000
P4 P 0.88263 0.88263 0.70142 1.00000
H1 H 0.05719 0.05719 0.60644 1.00000
H2 H 0.94281 0.94281 0.39356 1.00000
H3 H 0.18924 0.18924 0.81915 1.00000
H4 H 0.81076 0.81076 0.18085 1.00000
O1 O 0.47746 0.47746 0.21549 1.00000
O2 O 0.52254 0.52254 0.78451 1.00000
O3 O 0.33313 0.33313 0.42654 1.00000
O4 O 0.66687 0.66687 0.57346 1.00000
O5 O 0.17506 0.52965 0.11583 1.00000
O6 O 0.52965 0.17506 0.11583 1.00000
O7 O 0.82494 0.47035 0.88417 1.00000
O8 O 0.47035 0.82494 0.88417 1.00000
O9 O 0.99046 0.34575 0.23487 1.00000
O10 O 0.34575 0.99046 0.23487 1.00000
O11 O 0.00954 0.65425 0.76513 1.00000
O12 O 0.65425 0.00954 0.76513 1.00000
O13 O 0.02539 0.02539 0.24157 1.00000
O14 O 0.97461 0.97461 0.75843 1.00000
O15 O 0.11555 0.11555 0.52357 1.00000
O16 O 0.88445 0.88445 0.47643 1.00000
O17 O 0.24190 0.24190 0.88108 1.00000
O18 O 0.75810 0.75810 0.11892 1.00000
