NaHg4Ge5HO15
Alexandria ALEXAlex-ID: agm006326348 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D5E15_2_spg2
HgGeO3 Hg2GeO4 Na4Ge9O20 H2O
2025-01-21 01:20:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006326348).
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 agm006326348
data_agm006326348
_cell_length_a 7.96109
_cell_length_b 8.15504
_cell_length_c 12.78348
_cell_angle_alpha 76.04563
_cell_angle_beta 83.02587
_cell_angle_gamma 81.15741
_cell_volume 792.79064
_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 0.67442 0.52048 0.64708 1.00000
Na2 Na 0.32558 0.47952 0.35292 1.00000
Hg1 Hg 0.06926 0.07063 0.84901 1.00000
Hg2 Hg 0.70149 0.72407 0.01678 1.00000
Hg3 Hg 0.29851 0.27593 0.98322 1.00000
Hg4 Hg 0.84581 0.81626 0.73269 1.00000
Hg5 Hg 0.15419 0.18374 0.26731 1.00000
Hg6 Hg 0.82035 0.85566 0.44567 1.00000
Hg7 Hg 0.17965 0.14434 0.55433 1.00000
Hg8 Hg 0.93074 0.92937 0.15099 1.00000
Ge1 Ge 0.60096 0.15733 0.81052 1.00000
Ge2 Ge 0.86232 0.47737 0.35843 1.00000
Ge3 Ge 0.13768 0.52263 0.64157 1.00000
Ge4 Ge 0.79023 0.36080 0.94794 1.00000
Ge5 Ge 0.20977 0.63920 0.05206 1.00000
Ge6 Ge 0.69089 0.27416 0.21120 1.00000
Ge7 Ge 0.30911 0.72584 0.78880 1.00000
Ge8 Ge 0.64459 0.21046 0.53831 1.00000
Ge9 Ge 0.35541 0.78954 0.46169 1.00000
Ge10 Ge 0.39904 0.84267 0.18948 1.00000
H1 H 0.50989 0.78983 0.63928 1.00000
H2 H 0.49011 0.21017 0.36072 1.00000
O1 O 0.24439 0.54677 0.75280 1.00000
O2 O 0.51261 0.76506 0.72463 1.00000
O3 O 0.48739 0.23494 0.27537 1.00000
O4 O 0.82753 0.57509 0.91472 1.00000
O5 O 0.17247 0.42491 0.08528 1.00000
O6 O 0.59620 0.88428 0.11669 1.00000
O7 O 0.40380 0.11572 0.88331 1.00000
O8 O 0.92865 0.63770 0.63681 1.00000
O9 O 0.07135 0.36230 0.36319 1.00000
O10 O 0.53397 0.78105 0.52849 1.00000
O11 O 0.46603 0.21895 0.47151 1.00000
O12 O 0.75561 0.45323 0.24720 1.00000
O13 O 0.15190 0.90234 0.74757 1.00000
O14 O 0.88630 0.69470 0.33635 1.00000
O15 O 0.11370 0.30530 0.66365 1.00000
O16 O 0.67148 0.33772 0.84337 1.00000
O17 O 0.32852 0.66228 0.15663 1.00000
O18 O 0.65500 0.32591 0.07202 1.00000
O19 O 0.42204 0.75264 0.32910 1.00000
O20 O 0.57796 0.24736 0.67090 1.00000
O21 O 0.02206 0.78687 0.03620 1.00000
O22 O 0.97794 0.21313 0.96380 1.00000
O23 O 0.25739 0.59487 0.51532 1.00000
O24 O 0.84810 0.09766 0.25243 1.00000
O25 O 0.76095 0.98131 0.83817 1.00000
O26 O 0.74261 0.40513 0.48468 1.00000
O27 O 0.19532 0.96713 0.45494 1.00000
O28 O 0.80468 0.03287 0.54506 1.00000
O29 O 0.23905 0.01869 0.16183 1.00000
O30 O 0.34500 0.67409 0.92798 1.00000
