Li4Ca8H
Alexandria ALEXAlex-ID: agm097670925 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1778_spg6
Li2Ca CaH2 Ca
2025-06-16 02:46:01
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097670925).
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 agm097670925
data_agm097670925
_cell_length_a 4.17467
_cell_length_b 9.04829
_cell_length_c 12.56487
_cell_angle_alpha 61.86092
_cell_angle_beta 89.85407
_cell_angle_gamma 89.72306
_cell_volume 418.51837
_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
Li1 Li 0.83612 0.90857 0.18220 1.00000
Li2 Li 0.87657 0.50460 0.00374 1.00000
Li3 Li 0.87856 0.52453 0.38626 1.00000
Li4 Li 0.86278 0.91636 0.57550 1.00000
Ca1 Ca 0.38562 0.20538 0.01047 1.00000
Ca2 Ca 0.38740 0.65639 0.14285 1.00000
Ca3 Ca 0.36299 0.70908 0.78894 1.00000
Ca4 Ca 0.37098 0.20848 0.56620 1.00000
Ca5 Ca 0.36210 0.78967 0.42721 1.00000
Ca6 Ca 0.88744 0.21751 0.28728 1.00000
Ca7 Ca 0.87239 0.44596 0.69735 1.00000
Ca8 Ca 0.84449 0.97605 0.87993 1.00000
H1 H 0.57257 0.93742 0.05206 1.00000
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