La2ScBePt6
Alexandria ALEXAlex-ID: agm004926366 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_455_spg166
La3Pt5 ScPt2 LaBe2Pt3
2022-07-21 15:15:35.795164
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004926366).
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 agm004926366
data_agm004926366
_cell_length_a 5.90659
_cell_length_b 7.53189
_cell_length_c 7.52907
_cell_angle_alpha 46.18817
_cell_angle_beta 66.92505
_cell_angle_gamma 90.01290
_cell_volume 202.91456
_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
La1 La 0.73368 0.26649 0.53284 1.00000
La2 La 0.26632 0.73351 0.46716 1.00000
Sc1 Sc 1.00000 1.00000 0.00000 1.00000
Be1 Be 0.50000 0.50000 0.00000 1.00000
Pt1 Pt 0.26271 0.21591 0.47487 1.00000
Pt2 Pt 0.78401 0.73738 0.95348 1.00000
Pt3 Pt 0.26274 0.73739 0.95381 1.00000
Pt4 Pt 0.73726 0.26261 0.04620 1.00000
Pt5 Pt 0.21599 0.26262 0.04653 1.00000
Pt6 Pt 0.73729 0.78409 0.52513 1.00000
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