Sm2PaC3
Alexandria ALEXAlex-ID: agm003432829 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_42_spg36
Sm2PaC2 Sm4C5 PaC
2022-02-12 17:14:34.038036
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003432829).
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 agm003432829
data_agm003432829
_cell_length_a 5.40576
_cell_length_b 7.18037
_cell_length_c 7.18037
_cell_angle_alpha 119.40472
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 242.80328
_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
Sm1 Sm 0.51149 0.83115 0.49626 1.00000
Sm2 Sm 0.01149 0.50374 0.16885 1.00000
Sm3 Sm 0.51149 0.49626 0.83115 1.00000
Sm4 Sm 0.01149 0.16885 0.50374 1.00000
Pa1 Pa 0.01750 0.83265 0.83265 1.00000
Pa2 Pa 0.51750 0.16735 0.16735 1.00000
C1 C 0.97781 0.83349 0.52316 1.00000
C2 C 0.47781 0.47684 0.16651 1.00000
C3 C 0.97781 0.52316 0.83349 1.00000
C4 C 0.47781 0.16651 0.47684 1.00000
C5 C 0.46193 0.85411 0.85411 1.00000
C6 C 0.96193 0.14589 0.14589 1.00000
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