NdTl(SO3)2
Alexandria ALEXAlex-ID: agm004944896 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1917_spg15
Nd2(SO4)3 Tl2S
2022-07-31 04:51:32.828687
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004944896).
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
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# CIF generated by HEAS from Alexandria entry agm004944896
data_agm004944896
_cell_length_a 6.78190
_cell_length_b 6.78190
_cell_length_c 8.26783
_cell_angle_alpha 106.53367
_cell_angle_beta 106.53367
_cell_angle_gamma 96.21969
_cell_volume 341.97889
_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
Nd1 Nd 0.54815 0.45185 0.25000 1.00000
Nd2 Nd 0.45185 0.54815 0.75000 1.00000
Tl1 Tl 0.14057 0.85943 0.25000 1.00000
Tl2 Tl 0.85943 0.14057 0.75000 1.00000
S1 S 0.34399 0.08815 0.77764 1.00000
S2 S 0.91185 0.65601 0.72236 1.00000
S3 S 0.65601 0.91185 0.22236 1.00000
S4 S 0.08815 0.34399 0.27764 1.00000
O1 O 0.91401 0.46976 0.26573 1.00000
O2 O 0.53024 0.08599 0.23427 1.00000
O3 O 0.08599 0.53024 0.73427 1.00000
O4 O 0.46976 0.91401 0.76573 1.00000
O5 O 0.15873 0.32948 0.11337 1.00000
O6 O 0.67052 0.84127 0.38663 1.00000
O7 O 0.84127 0.67052 0.88663 1.00000
O8 O 0.32948 0.15873 0.61337 1.00000
O9 O 0.29023 0.49779 0.42770 1.00000
O10 O 0.50221 0.70977 0.07230 1.00000
O11 O 0.70977 0.50221 0.57230 1.00000
O12 O 0.49779 0.29023 0.92770 1.00000
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