La2Pr3Hg4
Alexandria ALEXAlex-ID: agm005641328 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_138_spg12
LaPrHg2 Pr2Hg LaHg
2023-06-30 20:01:49.993974
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005641328).
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 agm005641328
data_agm005641328
_cell_length_a 5.44399
_cell_length_b 5.44105
_cell_length_c 10.61486
_cell_angle_alpha 90.03697
_cell_angle_beta 89.99685
_cell_angle_gamma 59.98569
_cell_volume 272.25895
_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
La1 La 0.33320 0.33343 0.78932 1.00000
La2 La 0.66680 0.66657 0.21068 1.00000
Pr1 Pr 0.33341 0.33322 0.41528 1.00000
Pr2 Pr 0.00000 0.00000 0.00000 1.00000
Pr3 Pr 0.66659 0.66678 0.58472 1.00000
Hg1 Hg 0.66657 0.66673 0.89682 1.00000
Hg2 Hg 0.00006 0.99994 0.34965 1.00000
Hg3 Hg 0.99994 0.00006 0.65035 1.00000
Hg4 Hg 0.33343 0.33327 0.10318 1.00000
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