Ca3Pr2HoTe6
Alexandria ALEXAlex-ID: agm004615403 · 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
AB2C3D6_175_spg12
PrHoTe2 PrTe CaTe
2022-06-26 15:51:47.723788
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004615403).
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 agm004615403
data_agm004615403
_cell_length_a 7.70591
_cell_length_b 7.70591
_cell_length_c 7.86295
_cell_angle_alpha 99.43920
_cell_angle_beta 99.43920
_cell_angle_gamma 119.91713
_cell_volume 382.36197
_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
Ca1 Ca 0.17066 0.82934 0.50000 1.00000
Ca2 Ca 0.82934 0.17066 0.50000 1.00000
Ca3 Ca 0.50000 0.50000 0.50000 1.00000
Pr1 Pr 0.33473 0.66527 0.00000 1.00000
Pr2 Pr 0.66527 0.33473 0.00000 1.00000
Ho1 Ho 0.00000 0.00000 0.00000 1.00000
Te1 Te 0.91660 0.59302 0.74828 1.00000
Te2 Te 0.76239 0.76239 0.25421 1.00000
Te3 Te 0.08340 0.40698 0.25172 1.00000
Te4 Te 0.59302 0.91660 0.74828 1.00000
Te5 Te 0.23761 0.23761 0.74579 1.00000
Te6 Te 0.40698 0.08340 0.25172 1.00000
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