Pm2Tc2BC2
Alexandria ALEXAlex-ID: agm004545127 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2_152_spg12
Pm2Tc2C3 PmTcB4 Tc7B3 Pm2TcC2
2022-06-21 23:59:23.309044
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004545127).
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 agm004545127
data_agm004545127
_cell_length_a 3.47583
_cell_length_b 5.87148
_cell_length_c 6.11107
_cell_angle_alpha 69.38624
_cell_angle_beta 73.47773
_cell_angle_gamma 72.78291
_cell_volume 109.21281
_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
Pm1 Pm 0.56546 0.20985 0.65923 1.00000
Pm2 Pm 0.43454 0.79015 0.34077 1.00000
Tc1 Tc 0.20676 0.68520 0.90129 1.00000
Tc2 Tc 0.79324 0.31480 0.09871 1.00000
B1 B 0.00000 0.00000 0.00000 1.00000
C1 C 0.17812 0.39512 0.24864 1.00000
C2 C 0.82188 0.60488 0.75136 1.00000
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