Ca6PmPb8
Alexandria ALEXAlex-ID: agm072490185 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_38_spg148
PmPb2 CaPb
2024-10-05 11:55:58.622632
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072490185).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm072490185
data_agm072490185
_cell_length_a 8.40577
_cell_length_b 8.40577
_cell_length_c 8.40577
_cell_angle_alpha 68.55624
_cell_angle_beta 68.55624
_cell_angle_gamma 68.55624
_cell_volume 495.76288
_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 0.41758 0.15685 0.66324 1.00000
Ca2 Ca 0.66324 0.41758 0.15685 1.00000
Ca3 Ca 0.15685 0.66324 0.41758 1.00000
Ca4 Ca 0.58242 0.84315 0.33676 1.00000
Ca5 Ca 0.33676 0.58242 0.84315 1.00000
Ca6 Ca 0.84315 0.33676 0.58242 1.00000
Pm1 Pm 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.29410 0.29410 0.29410 1.00000
Pb2 Pb 0.70590 0.70590 0.70590 1.00000
Pb3 Pb 0.41480 0.84281 0.03610 1.00000
Pb4 Pb 0.03610 0.41480 0.84281 1.00000
Pb5 Pb 0.84281 0.03610 0.41480 1.00000
Pb6 Pb 0.58520 0.15719 0.96390 1.00000
Pb7 Pb 0.96390 0.58520 0.15719 1.00000
Pb8 Pb 0.15719 0.96390 0.58520 1.00000
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