Pa3(InSe4)2
Alexandria ALEXAlex-ID: agm011398532 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C8_9_spg12
InSe PaSe2
2024-06-01 16:31:32.716201
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011398532).
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 agm011398532
data_agm011398532
_cell_length_a 8.78636
_cell_length_b 8.78636
_cell_length_c 7.20671
_cell_angle_alpha 73.91079
_cell_angle_beta 73.91079
_cell_angle_gamma 57.52266
_cell_volume 445.27529
_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
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
Pa2 Pa 0.74258 0.25742 0.50000 1.00000
Pa3 Pa 0.25742 0.74258 0.50000 1.00000
In1 In 0.73624 0.73624 0.84341 1.00000
In2 In 0.26376 0.26376 0.15659 1.00000
Se1 Se 0.39205 0.39205 0.44158 1.00000
Se2 Se 0.60795 0.60795 0.55842 1.00000
Se3 Se 0.89643 0.89643 0.40620 1.00000
Se4 Se 0.10357 0.10357 0.59380 1.00000
Se5 Se 0.33384 0.87959 0.10742 1.00000
Se6 Se 0.87959 0.33384 0.10742 1.00000
Se7 Se 0.12041 0.66616 0.89258 1.00000
Se8 Se 0.66616 0.12041 0.89258 1.00000
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