PrY3(InTe2)4
Alexandria ALEXAlex-ID: agm042863041 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_20_spg12
PrInTe2 YInTe2
2025-03-07 21:21:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm042863041).
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 agm042863041
data_agm042863041
_cell_length_a 8.90180
_cell_length_b 8.90180
_cell_length_c 9.59602
_cell_angle_alpha 62.33359
_cell_angle_beta 117.66641
_cell_angle_gamma 119.99979
_cell_volume 555.88229
_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
Pr1 Pr 0.50000 0.50000 0.50000 1.00000
Y1 Y 0.50000 0.00000 0.50000 1.00000
Y2 Y 0.00000 0.50000 0.50000 1.00000
Y3 Y 0.00000 0.00000 0.50000 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
In2 In 0.50000 0.50000 0.00000 1.00000
In3 In 0.00000 0.50000 0.00000 1.00000
In4 In 0.50000 0.00000 0.00000 1.00000
Te1 Te 0.74531 0.76715 0.72323 1.00000
Te2 Te 0.23285 0.25469 0.72323 1.00000
Te3 Te 0.76045 0.23955 0.28157 1.00000
Te4 Te 0.74528 0.25472 0.72319 1.00000
Te5 Te 0.25472 0.74528 0.27681 1.00000
Te6 Te 0.23955 0.76045 0.71843 1.00000
Te7 Te 0.76715 0.74531 0.27677 1.00000
Te8 Te 0.25469 0.23285 0.27677 1.00000
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