Cd2P6O17
Alexandria ALEXAlex-ID: agm005270650 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B6C17_2_spg14
Cd2P6O17
2022-12-16 02:04:58.311990
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005270650).
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 agm005270650
data_agm005270650
_cell_length_a 18.40006
_cell_length_b 5.61905
_cell_length_c 7.70436
_cell_angle_alpha 68.79247
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 742.61478
_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
Cd1 Cd 0.07381 0.09578 0.14236 1.00000
Cd2 Cd 0.57381 0.90422 0.35764 1.00000
Cd3 Cd 0.92619 0.90422 0.85764 1.00000
Cd4 Cd 0.42619 0.09578 0.64236 1.00000
P1 P 0.02965 0.49099 0.69538 1.00000
P2 P 0.52965 0.50901 0.80462 1.00000
P3 P 0.97035 0.50901 0.30462 1.00000
P4 P 0.47035 0.49099 0.19538 1.00000
P5 P 0.16776 0.73657 0.58030 1.00000
P6 P 0.66776 0.26343 0.91970 1.00000
P7 P 0.83224 0.26343 0.41970 1.00000
P8 P 0.33224 0.73657 0.08030 1.00000
P9 P 0.17874 0.70587 0.97702 1.00000
P10 P 0.67874 0.29413 0.52298 1.00000
P11 P 0.82126 0.29413 0.02298 1.00000
P12 P 0.32126 0.70587 0.47702 1.00000
O1 O 0.01237 0.23219 0.83936 1.00000
O2 O 0.51237 0.76781 0.66064 1.00000
O3 O 0.98763 0.76781 0.16064 1.00000
O4 O 0.48763 0.23219 0.33936 1.00000
O5 O 0.01019 0.72988 0.72657 1.00000
O6 O 0.51019 0.27012 0.77343 1.00000
O7 O 0.98981 0.27012 0.27343 1.00000
O8 O 0.48981 0.72988 0.22657 1.00000
O9 O 0.00000 0.50000 0.50000 1.00000
O10 O 0.50000 0.50000 0.00000 1.00000
O11 O 0.11707 0.49114 0.65705 1.00000
O12 O 0.61707 0.50886 0.84295 1.00000
O13 O 0.88293 0.50886 0.34295 1.00000
O14 O 0.38293 0.49114 0.15705 1.00000
O15 O 0.13785 0.95121 0.42224 1.00000
O16 O 0.63785 0.04879 0.07776 1.00000
O17 O 0.23795 0.60500 0.53696 1.00000
O18 O 0.73795 0.39500 0.96304 1.00000
O19 O 0.76205 0.39500 0.46304 1.00000
O20 O 0.26205 0.60500 0.03696 1.00000
O21 O 0.33455 0.93057 0.53176 1.00000
O22 O 0.83455 0.06943 0.96824 1.00000
O23 O 0.66545 0.06943 0.46824 1.00000
O24 O 0.16545 0.93057 0.03176 1.00000
O25 O 0.36859 0.47766 0.53788 1.00000
O26 O 0.86859 0.52234 0.96212 1.00000
O27 O 0.63141 0.52234 0.46212 1.00000
O28 O 0.13141 0.47766 0.03788 1.00000
O29 O 0.31284 0.81910 0.24973 1.00000
O30 O 0.81284 0.18090 0.25027 1.00000
O31 O 0.68716 0.18090 0.75027 1.00000
O32 O 0.18716 0.81910 0.74973 1.00000
O33 O 0.36215 0.95121 0.92224 1.00000
O34 O 0.86215 0.04879 0.57776 1.00000
