Ce6RePt2I3
Alexandria ALEXAlex-ID: agm040771572 · 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_1_spg12
CeI2 CeRe2 CePt Ce
2025-02-02 06:42:34
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040771572).
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 agm040771572
data_agm040771572
_cell_length_a 7.27584
_cell_length_b 7.27584
_cell_length_c 8.31111
_cell_angle_alpha 81.61676
_cell_angle_beta 98.38324
_cell_angle_gamma 59.99974
_cell_volume 364.46855
_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
Ce1 Ce 0.38496 0.93701 0.68897 1.00000
Ce2 Ce 0.25893 0.74107 0.31066 1.00000
Ce3 Ce 0.61504 0.06299 0.31103 1.00000
Ce4 Ce 0.06299 0.61504 0.68897 1.00000
Ce5 Ce 0.74107 0.25893 0.68934 1.00000
Ce6 Ce 0.93701 0.38496 0.31103 1.00000
Re1 Re 0.00000 0.00000 0.50000 1.00000
Pt1 Pt 0.33335 0.33335 0.50000 1.00000
Pt2 Pt 0.66665 0.66665 0.50000 1.00000
I1 I 0.16651 0.16651 0.00000 1.00000
I2 I 0.83349 0.83349 0.00000 1.00000
I3 I 0.50000 0.50000 0.00000 1.00000
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