CaAc(H3Pt)2
Alexandria ALEXAlex-ID: agm007808023 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_668_spg15
CaAc(H3Pt)2
2025-01-04 08:06:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007808023).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007808023
data_agm007808023
_cell_length_a 6.21782
_cell_length_b 6.47453
_cell_length_c 7.81985
_cell_angle_alpha 109.07183
_cell_angle_beta 112.44119
_cell_angle_gamma 95.55112
_cell_volume 266.01157
_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 0.89204 0.61146 0.25733 1.00000
Ca2 Ca 0.10789 0.38855 0.74271 1.00000
Ac1 Ac 0.36690 0.11770 0.23200 1.00000
Ac2 Ac 0.63312 0.88246 0.76805 1.00000
H1 H 0.92445 0.87523 0.11428 1.00000
H2 H 0.32658 0.82641 0.40505 1.00000
H3 H 0.07560 0.12479 0.88577 1.00000
H4 H 0.67320 0.17343 0.59481 1.00000
H5 H 0.82412 0.33937 0.93681 1.00000
H6 H 0.62199 0.59717 0.43215 1.00000
H7 H 0.17667 0.66125 0.06309 1.00000
H8 H 0.37731 0.40212 0.56789 1.00000
H9 H 0.83598 0.33547 0.39658 1.00000
H10 H 0.44265 0.42173 0.08638 1.00000
H11 H 0.16400 0.66449 0.60342 1.00000
H12 H 0.55759 0.57845 0.91368 1.00000
Pt1 Pt 0.60457 0.37195 0.75058 1.00000
Pt2 Pt 0.12213 0.89695 0.74353 1.00000
Pt3 Pt 0.39542 0.62802 0.24942 1.00000
Pt4 Pt 0.87781 0.10301 0.25646 1.00000
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