HoTi(PN3)2
Alexandria ALEXAlex-ID: agm016166672 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_307_spg15
HoTi(PN3)2
2025-03-29 17:25:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm016166672).
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 agm016166672
data_agm016166672
_cell_length_a 6.58810
_cell_length_b 6.58810
_cell_length_c 5.26441
_cell_angle_alpha 78.80781
_cell_angle_beta 101.19219
_cell_angle_gamma 96.60168
_cell_volume 219.17281
_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
Ho1 Ho 0.18226 0.18226 0.25000 1.00000
Ho2 Ho 0.81774 0.81774 0.75000 1.00000
Ti1 Ti 0.59793 0.59793 0.25000 1.00000
Ti2 Ti 0.40207 0.40207 0.75000 1.00000
P1 P 0.87356 0.30385 0.72449 1.00000
P2 P 0.30385 0.87356 0.77551 1.00000
P3 P 0.12644 0.69615 0.27551 1.00000
P4 P 0.69615 0.12644 0.22449 1.00000
N1 N 0.61473 0.88413 0.31366 1.00000
N2 N 0.88413 0.61473 0.18634 1.00000
N3 N 0.38527 0.11587 0.68634 1.00000
N4 N 0.11587 0.38527 0.81366 1.00000
N5 N 0.87061 0.16829 0.48951 1.00000
N6 N 0.16829 0.87061 0.01049 1.00000
N7 N 0.12939 0.83171 0.51049 1.00000
N8 N 0.83171 0.12939 0.98951 1.00000
N9 N 0.52243 0.29458 0.14125 1.00000
N10 N 0.29458 0.52243 0.35875 1.00000
N11 N 0.47757 0.70542 0.85875 1.00000
N12 N 0.70542 0.47757 0.64125 1.00000
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