Ca2Zr(H4Pt)3
Alexandria ALEXAlex-ID: agm006531336 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_164_spg160
CaH4Pt CaH6Pt ZrH2 ZrPt3
2024-02-26 10:34:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006531336).
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 agm006531336
data_agm006531336
_cell_length_a 6.05505
_cell_length_b 6.05505
_cell_length_c 6.05505
_cell_angle_alpha 66.79626
_cell_angle_beta 66.79626
_cell_angle_gamma 66.79626
_cell_volume 179.89077
_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 0.37851 0.37851 0.37851 1.00000
Ca2 Ca 0.62259 0.62259 0.62259 1.00000
Zr1 Zr 0.01103 0.01103 0.01103 1.00000
H1 H 0.67126 0.67126 0.17193 1.00000
H2 H 0.12629 0.12629 0.61797 1.00000
H3 H 0.12629 0.61797 0.12629 1.00000
H4 H 0.67126 0.17193 0.67126 1.00000
H5 H 0.61797 0.12629 0.12629 1.00000
H6 H 0.17193 0.67126 0.67126 1.00000
H7 H 0.26523 0.26523 0.93679 1.00000
H8 H 0.86975 0.86975 0.39677 1.00000
H9 H 0.86975 0.39677 0.86975 1.00000
H10 H 0.26523 0.93679 0.26523 1.00000
H11 H 0.39677 0.86975 0.86975 1.00000
H12 H 0.93679 0.26523 0.26523 1.00000
Pt1 Pt 0.98448 0.53038 0.98448 1.00000
Pt2 Pt 0.53038 0.98448 0.98448 1.00000
Pt3 Pt 0.98448 0.98448 0.53038 1.00000
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