TbP2(HO3)2
Alexandria ALEXAlex-ID: agm002153161 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D6_6_spg147
PH3O4 TbPO4 P H2O
2018-06-13 04:09:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002153161).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm002153161
data_agm002153161
_cell_length_a 5.78450
_cell_length_b 5.78447
_cell_length_c 5.88147
_cell_angle_alpha 90.00459
_cell_angle_beta 90.00610
_cell_angle_gamma 60.00697
_cell_volume 170.44193
_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
P1 P 0.66665 0.66666 0.29364 1.00000
P2 P 0.33335 0.33334 0.70636 1.00000
Tb1 Tb 0.00000 0.00000 0.00000 1.00000
O1 O 0.81261 0.81260 0.21545 1.00000
O2 O 0.37475 0.81265 0.21557 1.00000
O3 O 0.81265 0.37476 0.21556 1.00000
O4 O 0.18739 0.18740 0.78455 1.00000
O5 O 0.62525 0.18735 0.78443 1.00000
O6 O 0.18735 0.62524 0.78444 1.00000
H1 H 0.66666 0.66665 0.53265 1.00000
H2 H 0.33334 0.33335 0.46735 1.00000
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