CaMnZnH6
Alexandria ALEXAlex-ID: agm007016331 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_106_spg46
MnZn2H5 MnH2 CaH10 Ca2MnH6
2024-01-27 22:55:45.540714
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007016331).
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 agm007016331
data_agm007016331
_cell_length_a 5.92384
_cell_length_b 5.92384
_cell_length_c 5.92384
_cell_angle_alpha 120.92607
_cell_angle_beta 117.79954
_cell_angle_gamma 91.12816
_cell_volume 148.24187
_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 0.64359 0.89359 0.75000 1.00000
Ca2 Ca 0.35641 0.10641 0.25000 1.00000
Mn1 Mn 0.00000 0.00000 0.50000 1.00000
Mn2 Mn 0.00000 0.50000 0.00000 1.00000
Zn1 Zn 0.00000 0.50000 0.50000 1.00000
Zn2 Zn 0.50000 0.50000 0.00000 1.00000
H1 H 0.08598 0.83598 0.25000 1.00000
H2 H 0.62534 0.37534 0.25000 1.00000
H3 H 0.67178 0.35579 0.79625 1.00000
H4 H 0.05954 0.87553 0.70375 1.00000
H5 H 0.05954 0.35579 0.18401 1.00000
H6 H 0.67178 0.87553 0.31599 1.00000
H7 H 0.91402 0.16402 0.75000 1.00000
H8 H 0.37466 0.62466 0.75000 1.00000
H9 H 0.32822 0.64421 0.20375 1.00000
H10 H 0.94046 0.12447 0.29625 1.00000
H11 H 0.94046 0.64421 0.81599 1.00000
H12 H 0.32822 0.12447 0.68401 1.00000
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