Ca3Hg5(P2O7)4
Alexandria ALEXAlex-ID: agm017492835 · 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
A3B5C8D28_1_spg1
CaHgP2O7 Hg2P2O7
2024-10-31 14:45:31.692140
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017492835).
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 agm017492835
data_agm017492835
_cell_length_a 6.76320
_cell_length_b 7.09930
_cell_length_c 13.67123
_cell_angle_alpha 84.08794
_cell_angle_beta 83.08164
_cell_angle_gamma 65.76271
_cell_volume 593.15073
_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
Ca1 Ca 0.77230 0.65620 0.17998 1.00000
Ca2 Ca 0.22493 0.35114 0.82528 1.00000
Ca3 Ca 0.23324 0.34011 0.32190 1.00000
Hg1 Hg 0.61078 0.24294 0.57959 1.00000
Hg2 Hg 0.61827 0.24926 0.07928 1.00000
Hg3 Hg 0.38522 0.75908 0.91851 1.00000
Hg4 Hg 0.37614 0.75767 0.41732 1.00000
Hg5 Hg 0.78439 0.65024 0.67185 1.00000
P1 P 0.13882 0.18064 0.57302 1.00000
P2 P 0.14288 0.18118 0.07490 1.00000
P3 P 0.86012 0.82500 0.93066 1.00000
P4 P 0.85721 0.81416 0.42454 1.00000
P5 P 0.26646 0.75184 0.66529 1.00000
P6 P 0.26538 0.75442 0.16920 1.00000
P7 P 0.73171 0.24996 0.83070 1.00000
P8 P 0.73845 0.24146 0.33109 1.00000
O1 O 0.41439 0.76886 0.73926 1.00000
O2 O 0.39570 0.77977 0.24852 1.00000
O3 O 0.59938 0.22564 0.75271 1.00000
O4 O 0.60920 0.21696 0.25140 1.00000
O5 O 0.23817 0.12736 0.96844 1.00000
O6 O 0.23925 0.12362 0.46782 1.00000
O7 O 0.75573 0.87440 0.53065 1.00000
O8 O 0.76839 0.88070 0.03703 1.00000
O9 O 0.90327 0.34743 0.57401 1.00000
O10 O 0.91215 0.35483 0.07921 1.00000
O11 O 0.09470 0.65612 0.92485 1.00000
O12 O 0.08549 0.63934 0.42210 1.00000
O13 O 0.10239 0.97884 0.62809 1.00000
O14 O 0.10298 0.97946 0.12780 1.00000
O15 O 0.89396 0.02617 0.87385 1.00000
O16 O 0.90049 0.01593 0.37373 1.00000
O17 O 0.27909 0.23019 0.63751 1.00000
O18 O 0.29189 0.21987 0.13886 1.00000
O19 O 0.71197 0.77600 0.87082 1.00000
O20 O 0.70780 0.78033 0.35927 1.00000
O21 O 0.11777 0.64824 0.71336 1.00000
O22 O 0.11859 0.64311 0.20616 1.00000
O23 O 0.88578 0.35511 0.79433 1.00000
O24 O 0.88708 0.35164 0.29544 1.00000
O25 O 0.41608 0.64245 0.57595 1.00000
O26 O 0.44109 0.65131 0.08515 1.00000
O27 O 0.55891 0.35620 0.91561 1.00000
O28 O 0.56200 0.34483 0.41496 1.00000
