Ca4SnH2
Alexandria ALEXAlex-ID: agm003453083 · 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
AB2C4_1319_spg1
Ca3SnH2 Ca
2022-02-17 17:46:41.093353
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003453083).
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 agm003453083
data_agm003453083
_cell_length_a 6.96684
_cell_length_b 6.97993
_cell_length_c 8.81118
_cell_angle_alpha 111.89314
_cell_angle_beta 111.19380
_cell_angle_gamma 88.61871
_cell_volume 367.63219
_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 0.05919 0.31596 0.35155 1.00000
Ca2 Ca 0.44293 0.44185 0.16808 1.00000
Ca3 Ca 0.81455 0.59981 0.63116 1.00000
Ca4 Ca 0.66647 0.14798 0.83180 1.00000
Ca5 Ca 0.51720 0.00322 0.32860 1.00000
Ca6 Ca 0.10640 0.12407 0.69127 1.00000
Ca7 Ca 0.38689 0.65079 0.83739 1.00000
Ca8 Ca 0.92845 0.72641 0.18404 1.00000
Sn1 Sn 0.35205 0.75959 0.50666 1.00000
Sn2 Sn 0.10062 0.98859 0.00131 1.00000
H1 H 0.40509 0.33968 0.88155 1.00000
H2 H 0.57523 0.71186 0.12632 1.00000
H3 H 0.79714 0.51683 0.32153 1.00000
H4 H 0.09778 0.42336 0.63875 1.00000
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