Ca2H2I
Alexandria ALEXAlex-ID: agm003395481 · 空间群: I4_1md (#109)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_1577_spg109
CaHI CaH2 Ca
2022-02-10 17:25:31.474906
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003395481).
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 agm003395481
data_agm003395481
_cell_length_a 6.89015
_cell_length_b 6.89015
_cell_length_c 7.42763
_cell_angle_alpha 117.63380
_cell_angle_beta 117.63380
_cell_angle_gamma 90.00000
_cell_volume 266.16248
_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 0.45163 0.69087 0.90327 1.00000
Ca2 Ca 0.46240 0.20163 0.40327 1.00000
Ca3 Ca 0.94087 0.20163 0.40327 1.00000
Ca4 Ca 0.45163 0.21240 0.90327 1.00000
H1 H 0.65351 0.94773 0.30702 1.00000
H2 H 0.60929 0.40351 0.80702 1.00000
H3 H 0.19773 0.40351 0.80702 1.00000
H4 H 0.65351 0.35929 0.30702 1.00000
I1 I 0.97036 0.97036 0.94073 1.00000
I2 I 0.22036 0.72036 0.44073 1.00000
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