Tb8PaC6
Alexandria ALEXAlex-ID: agm072962352 · 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
AB6C8_243_spg2
TbPaC2 Tb4C5 Tb2C
2024-10-05 12:48:25.615578
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072962352).
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 agm072962352
data_agm072962352
_cell_length_a 6.26492
_cell_length_b 6.32757
_cell_length_c 8.12432
_cell_angle_alpha 74.27254
_cell_angle_beta 82.94903
_cell_angle_gamma 80.34372
_cell_volume 304.59713
_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
Tb1 Tb 0.33517 0.66406 0.33608 1.00000
Tb2 Tb 0.66483 0.33594 0.66392 1.00000
Tb3 Tb 0.77241 0.90984 0.45573 1.00000
Tb4 Tb 0.43939 0.24374 0.12073 1.00000
Tb5 Tb 0.10689 0.57252 0.78610 1.00000
Tb6 Tb 0.22759 0.09016 0.54427 1.00000
Tb7 Tb 0.56061 0.75626 0.87927 1.00000
Tb8 Tb 0.89311 0.42748 0.21390 1.00000
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
C1 C 0.55301 0.27772 0.38859 1.00000
C2 C 0.89583 0.94758 0.73917 1.00000
C3 C 0.21096 0.63536 0.05167 1.00000
C4 C 0.44699 0.72228 0.61141 1.00000
C5 C 0.10417 0.05242 0.26083 1.00000
C6 C 0.78904 0.36464 0.94833 1.00000
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