Ca4Sm5Tm3
Alexandria ALEXAlex-ID: agm011965745 · 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
A3B4C5_128_spg2
SmTm2 Ca Sm
2024-06-24 11:43:14.693008
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011965745).
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 agm011965745
data_agm011965745
_cell_length_a 6.34974
_cell_length_b 7.34040
_cell_length_c 9.80336
_cell_angle_alpha 111.10472
_cell_angle_beta 102.66301
_cell_angle_gamma 90.23440
_cell_volume 414.17942
_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 0.71885 0.83555 0.16665 1.00000
Ca2 Ca 0.77935 0.91053 0.82855 1.00000
Ca3 Ca 0.22065 0.08947 0.17145 1.00000
Ca4 Ca 0.28115 0.16445 0.83335 1.00000
Sm1 Sm 0.77946 0.41730 0.83527 1.00000
Sm2 Sm 0.50000 0.50000 0.50000 1.00000
Sm3 Sm 0.00671 0.73840 0.49101 1.00000
Sm4 Sm 0.99329 0.26160 0.50899 1.00000
Sm5 Sm 0.22054 0.58270 0.16473 1.00000
Tm1 Tm 0.27470 0.64710 0.82185 1.00000
Tm2 Tm 0.50000 0.00000 0.50000 1.00000
Tm3 Tm 0.72530 0.35290 0.17815 1.00000
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