Pa2Tl(PN3)2
Alexandria ALEXAlex-ID: agm004576348 · 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
AB2C2D6_23_spg12
TlP5 TlP4N7 Pa2PN5 Tl
2022-06-24 08:08:13.566546
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004576348).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm004576348
data_agm004576348
_cell_length_a 6.43602
_cell_length_b 6.45389
_cell_length_c 5.99798
_cell_angle_alpha 116.15078
_cell_angle_beta 89.96584
_cell_angle_gamma 60.23463
_cell_volume 186.27784
_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
Pa1 Pa 0.81996 0.35992 0.80887 1.00000
Pa2 Pa 0.18004 0.64008 0.19113 1.00000
Tl1 Tl 0.50000 0.00000 0.50000 1.00000
P1 P 0.19019 0.62097 0.67680 1.00000
P2 P 0.80981 0.37903 0.32320 1.00000
N1 N 0.41410 0.57583 0.82475 1.00000
N2 N 0.98810 0.42568 0.17608 1.00000
N3 N 0.04965 0.90248 0.66059 1.00000
N4 N 0.01190 0.57432 0.82392 1.00000
N5 N 0.95035 0.09752 0.33941 1.00000
N6 N 0.58590 0.42417 0.17525 1.00000
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