CrGa(H3Pt)2
Alexandria ALEXAlex-ID: agm007463035 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_667_spg15
CrH H10Pt Cr3Pt5 GaPt
2024-03-26 05:17:41.619048
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007463035).
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 agm007463035
data_agm007463035
_cell_length_a 6.29431
_cell_length_b 6.29431
_cell_length_c 5.19371
_cell_angle_alpha 91.77441
_cell_angle_beta 91.77441
_cell_angle_gamma 89.89831
_cell_volume 205.56876
_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
Cr1 Cr 0.39892 0.60108 0.25000 1.00000
Cr2 Cr 0.60108 0.39892 0.75000 1.00000
Ga1 Ga 0.96466 0.03534 0.25000 1.00000
Ga2 Ga 0.03534 0.96466 0.75000 1.00000
H1 H 0.46961 0.93195 0.18802 1.00000
H2 H 0.06805 0.53039 0.31198 1.00000
H3 H 0.53039 0.06805 0.81198 1.00000
H4 H 0.93195 0.46961 0.68802 1.00000
H5 H 0.33973 0.17099 0.39366 1.00000
H6 H 0.82901 0.66027 0.10634 1.00000
H7 H 0.66027 0.82901 0.60634 1.00000
H8 H 0.17099 0.33973 0.89366 1.00000
H9 H 0.51769 0.35109 0.09051 1.00000
H10 H 0.64891 0.48231 0.40949 1.00000
H11 H 0.48231 0.64891 0.90949 1.00000
H12 H 0.35109 0.51769 0.59051 1.00000
Pt1 Pt 0.14470 0.32282 0.54462 1.00000
Pt2 Pt 0.67718 0.85530 0.95538 1.00000
Pt3 Pt 0.85530 0.67718 0.45538 1.00000
Pt4 Pt 0.32282 0.14470 0.04462 1.00000
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