Ca2Nb(H4Pt)3
Alexandria ALEXAlex-ID: agm006531352 · 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
AB2C3D12_204_spg12
CaH6Pt NbPt
2025-05-26 11:22:59
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006531352).
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 agm006531352
data_agm006531352
_cell_length_a 5.90713
_cell_length_b 6.08496
_cell_length_c 6.18733
_cell_angle_alpha 60.84277
_cell_angle_beta 66.41010
_cell_angle_gamma 65.66558
_cell_volume 171.31668
_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 0.71424 0.59807 0.58965 1.00000
Ca2 Ca 0.41841 0.29609 0.34142 1.00000
Nb1 Nb 0.03021 0.01714 0.99842 1.00000
H1 H 0.97326 0.24248 0.37392 1.00000
H2 H 0.41287 0.89565 0.79373 1.00000
H3 H 0.82604 0.34636 0.01939 1.00000
H4 H 0.17167 0.79962 0.31517 1.00000
H5 H 0.76313 0.97259 0.28586 1.00000
H6 H 0.25506 0.20347 0.97766 1.00000
H7 H 0.22271 0.60313 0.76143 1.00000
H8 H 0.69940 0.18452 0.93539 1.00000
H9 H 0.08444 0.63661 0.18761 1.00000
H10 H 0.56301 0.29641 0.61159 1.00000
H11 H 0.06730 0.28726 0.68374 1.00000
H12 H 0.62697 0.72494 0.11869 1.00000
Pt1 Pt 0.99236 0.48818 0.07843 1.00000
Pt2 Pt 0.10019 0.89667 0.56147 1.00000
Pt3 Pt 0.57873 0.01081 0.86644 1.00000
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