Sm2TiGe2
Alexandria ALEXAlex-ID: agm005246761 · 空间群: P4/mmm (#123)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_1056_spg123
Sm4Ge3 SmTiGe Ti5Ge3
2023-04-20 20:34:12.001709
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005246761).
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 agm005246761
data_agm005246761
_cell_length_a 2.99447
_cell_length_b 2.99447
_cell_length_c 14.40521
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 129.16954
_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 0.50000 0.50000 0.61884 1.00000
Sm2 Sm 0.50000 0.50000 0.38116 1.00000
Ti1 Ti 0.50000 0.50000 0.00000 1.00000
Ge1 Ge 0.50000 0.50000 0.17860 1.00000
Ge2 Ge 0.50000 0.50000 0.82140 1.00000
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