Sr2H2Ir(S5O17)2
Alexandria ALEXAlex-ID: agm006286010 · 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
AB2C2D10E34_0_spg2
Sr(SO3)3 SO3 SrSO4 SrH4(SO4)3 IrO2
2024-12-06 14:32:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006286010).
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 agm006286010
data_agm006286010
_cell_length_a 9.11142
_cell_length_b 9.17925
_cell_length_c 9.35849
_cell_angle_alpha 61.26555
_cell_angle_beta 82.52613
_cell_angle_gamma 86.34728
_cell_volume 680.49076
_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
Sr1 Sr 0.74149 0.70593 0.07997 1.00000
Sr2 Sr 0.25851 0.29407 0.92003 1.00000
H1 H 0.58825 0.15932 0.43265 1.00000
H2 H 0.41175 0.84068 0.56735 1.00000
Ir1 Ir 0.00000 0.00000 0.50000 1.00000
S1 S 0.63412 0.15078 0.73150 1.00000
S2 S 0.36588 0.84922 0.26850 1.00000
S3 S 0.71835 0.49814 0.58179 1.00000
S4 S 0.28165 0.50186 0.41821 1.00000
S5 S 0.93319 0.61246 0.72624 1.00000
S6 S 0.06681 0.38754 0.27376 1.00000
S7 S 0.86605 0.03235 0.19789 1.00000
S8 S 0.13395 0.96765 0.80211 1.00000
S9 S 0.60951 0.26004 0.16628 1.00000
S10 S 0.39049 0.73996 0.83372 1.00000
O1 O 0.48822 0.20319 0.77013 1.00000
O2 O 0.51178 0.79681 0.22987 1.00000
O3 O 0.66070 0.14860 0.57610 1.00000
O4 O 0.33930 0.85140 0.42390 1.00000
O5 O 0.69849 0.01224 0.86445 1.00000
O6 O 0.30151 0.98776 0.13555 1.00000
O7 O 0.75291 0.30703 0.70250 1.00000
O8 O 0.24709 0.69297 0.29750 1.00000
O9 O 0.59523 0.55383 0.65361 1.00000
O10 O 0.40477 0.44617 0.34639 1.00000
O11 O 0.72225 0.52458 0.41727 1.00000
O12 O 0.27775 0.47542 0.58273 1.00000
O13 O 0.87028 0.57684 0.57997 1.00000
O14 O 0.12972 0.42316 0.42003 1.00000
O15 O 0.80753 0.65971 0.80546 1.00000
O16 O 0.19247 0.34029 0.19454 1.00000
O17 O 0.01062 0.46209 0.82360 1.00000
O18 O 0.98938 0.53791 0.17640 1.00000
O19 O 0.03780 0.74859 0.61290 1.00000
O20 O 0.96220 0.25141 0.38710 1.00000
O21 O 0.83471 0.98563 0.37634 1.00000
O22 O 0.16529 0.01437 0.62366 1.00000
O23 O 0.86062 0.89132 0.17074 1.00000
O24 O 0.13938 0.10868 0.82926 1.00000
O25 O 0.98625 0.14730 0.11195 1.00000
O26 O 0.01375 0.85270 0.88805 1.00000
O27 O 0.71027 0.13129 0.12201 1.00000
O28 O 0.28973 0.86871 0.87799 1.00000
O29 O 0.54068 0.15044 0.34302 1.00000
O30 O 0.45932 0.84956 0.65698 1.00000
O31 O 0.49739 0.30169 0.05894 1.00000
O32 O 0.50261 0.69831 0.94106 1.00000
O33 O 0.70201 0.38758 0.15396 1.00000
O34 O 0.29799 0.61242 0.84604 1.00000
