Ca2Tm2Sb2H
Alexandria ALEXAlex-ID: agm006444239 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2_132_spg139
Tm5Sb3 Ca5Sb3 TmH2 Tm
2024-03-01 03:49:01.715631
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006444239).
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 agm006444239
data_agm006444239
_cell_length_a 9.00606
_cell_length_b 9.00606
_cell_length_c 9.00606
_cell_angle_alpha 150.51233
_cell_angle_beta 150.51233
_cell_angle_gamma 42.18988
_cell_volume 176.56608
_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 0.17541 0.17541 0.00000 1.00000
Ca2 Ca 0.82459 0.82459 0.00000 1.00000
Tm1 Tm 0.00000 0.50000 0.50000 1.00000
Tm2 Tm 0.50000 0.00000 0.50000 1.00000
Sb1 Sb 0.36780 0.36780 0.00000 1.00000
Sb2 Sb 0.63220 0.63220 0.00000 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
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