CsTmAs3HO10
Alexandria ALEXAlex-ID: agm006337137 · 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
ABCD3E10_16_spg2
CsAs3O8 CsAs2H5O8 CsTmAs2O7 TmAsO4
2025-01-02 13:37:52
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006337137).
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 agm006337137
data_agm006337137
_cell_length_a 7.17518
_cell_length_b 8.08678
_cell_length_c 9.16287
_cell_angle_alpha 75.57385
_cell_angle_beta 76.71080
_cell_angle_gamma 82.70763
_cell_volume 499.74485
_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
Cs1 Cs 0.31948 0.28501 0.97549 1.00000
Cs2 Cs 0.68052 0.71499 0.02451 1.00000
Tm1 Tm 0.71925 0.62707 0.51033 1.00000
Tm2 Tm 0.28075 0.37293 0.48967 1.00000
As1 As 0.83230 0.31617 0.34012 1.00000
As2 As 0.85667 0.25646 0.78529 1.00000
As3 As 0.14333 0.74354 0.21471 1.00000
As4 As 0.34252 0.96200 0.38372 1.00000
As5 As 0.16770 0.68383 0.65988 1.00000
As6 As 0.65748 0.03800 0.61628 1.00000
H1 H 0.16485 0.76245 0.94841 1.00000
H2 H 0.83515 0.23755 0.05159 1.00000
O1 O 0.78530 0.17547 0.98412 1.00000
O2 O 0.97398 0.36770 0.44586 1.00000
O3 O 0.45302 0.16165 0.64327 1.00000
O4 O 0.37847 0.56324 0.61044 1.00000
O5 O 0.64967 0.82398 0.65796 1.00000
O6 O 0.79161 0.09290 0.42386 1.00000
O7 O 0.19328 0.93559 0.26107 1.00000
O8 O 0.08875 0.66648 0.84991 1.00000
O9 O 0.20839 0.90710 0.57614 1.00000
O10 O 0.54698 0.83835 0.35673 1.00000
O11 O 0.80672 0.06441 0.73893 1.00000
O12 O 0.35033 0.17602 0.34204 1.00000
O13 O 0.90610 0.72003 0.26830 1.00000
O14 O 0.91125 0.33352 0.15009 1.00000
O15 O 0.29958 0.57636 0.26725 1.00000
O16 O 0.70042 0.42364 0.73275 1.00000
O17 O 0.02602 0.63230 0.55414 1.00000
O18 O 0.62153 0.43676 0.38956 1.00000
O19 O 0.09390 0.27997 0.73170 1.00000
O20 O 0.21470 0.82453 0.01588 1.00000
