SmTm(AsO4)2
Alexandria ALEXAlex-ID: agm058302927 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_249_spg5
TmAsO4 SmAsO4
2024-11-08 13:31:17.761437
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm058302927).
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}
}
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# CIF generated by HEAS from Alexandria entry agm058302927
data_agm058302927
_cell_length_a 4.61703
_cell_length_b 4.61703
_cell_length_c 8.08472
_cell_angle_alpha 89.18885
_cell_angle_beta 89.18885
_cell_angle_gamma 70.70814
_cell_volume 162.63958
_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
Sm1 Sm 0.06676 0.93324 0.00000 1.00000
Tm1 Tm 0.06641 0.93359 0.50000 1.00000
As1 As 0.61625 0.60931 0.74297 1.00000
As2 As 0.39069 0.38375 0.25703 1.00000
O1 O 0.76160 0.14042 0.25972 1.00000
O2 O 0.63445 0.80953 0.56415 1.00000
O3 O 0.63153 0.78244 0.92912 1.00000
O4 O 0.21756 0.36847 0.07088 1.00000
O5 O 0.19047 0.36555 0.43585 1.00000
O6 O 0.33886 0.77414 0.25826 1.00000
O7 O 0.85958 0.23840 0.74028 1.00000
O8 O 0.22586 0.66114 0.74174 1.00000
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