Tb3Tm2PaP6
Alexandria ALEXAlex-ID: agm044202077 · 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
AB2C3D6_28_spg12
Tm5PaP6 Tb5PaP6
2025-02-06 09:22:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044202077).
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 agm044202077
data_agm044202077
_cell_length_a 8.91085
_cell_length_b 8.91085
_cell_length_c 7.97603
_cell_angle_alpha 76.91262
_cell_angle_beta 103.08738
_cell_angle_gamma 154.12417
_cell_volume 268.83307
_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 0.50000 0.50000 0.50000 1.00000
Tb2 Tb 0.16824 0.83176 0.82986 1.00000
Tb3 Tb 0.83176 0.16824 0.17014 1.00000
Tm1 Tm 0.16840 0.83160 0.33769 1.00000
Tm2 Tm 0.83160 0.16840 0.66231 1.00000
Pa1 Pa 0.50000 0.50000 0.00000 1.00000
P1 P 0.66373 0.33627 0.08458 1.00000
P2 P 0.33242 0.66758 0.41955 1.00000
P3 P 0.33627 0.66373 0.91542 1.00000
P4 P 0.99884 0.00116 0.75482 1.00000
P5 P 0.00116 0.99884 0.24518 1.00000
P6 P 0.66758 0.33242 0.58045 1.00000
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