Na6GaP3
Alexandria ALEXAlex-ID: agm005242500 · 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
AB3C6_111_spg2
Na6GaP3
2024-10-06 05:29:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005242500).
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 agm005242500
data_agm005242500
_cell_length_a 8.01263
_cell_length_b 7.95608
_cell_length_c 16.91942
_cell_angle_alpha 94.98676
_cell_angle_beta 94.28449
_cell_angle_gamma 119.65975
_cell_volume 925.05816
_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
Na1 Na 0.02094 0.83150 0.57006 1.00000
Na2 Na 0.16736 0.97289 0.93244 1.00000
Na3 Na 0.02225 0.54491 0.69606 1.00000
Na4 Na 0.26429 0.76316 0.44437 1.00000
Na5 Na 0.12227 0.36723 0.99959 1.00000
Na6 Na 0.41496 0.89097 0.80345 1.00000
Na7 Na 0.15508 0.28498 0.80314 1.00000
Na8 Na 0.47785 0.68858 0.94344 1.00000
Na9 Na 0.24462 0.35952 0.19607 1.00000
Na10 Na 0.56744 0.78539 0.30326 1.00000
Na11 Na 0.22519 0.03868 0.30404 1.00000
Na12 Na 0.62421 0.75005 0.49950 1.00000
Na13 Na 0.36847 0.24150 0.50198 1.00000
Na14 Na 0.76786 0.95311 0.69742 1.00000
Na15 Na 0.42521 0.20616 0.69821 1.00000
Na16 Na 0.74805 0.63202 0.80544 1.00000
Na17 Na 0.51555 0.30472 0.05835 1.00000
Na18 Na 0.83808 0.70669 0.19846 1.00000
Na19 Na 0.57840 0.10064 0.19788 1.00000
Na20 Na 0.87078 0.62467 0.00176 1.00000
Na21 Na 0.72896 0.22916 0.55717 1.00000
Na22 Na 0.97019 0.44620 0.30555 1.00000
Na23 Na 0.82648 0.01900 0.06926 1.00000
Na24 Na 0.97147 0.15956 0.43153 1.00000
Ga1 Ga 0.20648 0.70693 0.12647 1.00000
Ga2 Ga 0.37093 0.54236 0.62631 1.00000
Ga3 Ga 0.62154 0.44910 0.37515 1.00000
Ga4 Ga 0.78656 0.28466 0.87504 1.00000
P1 P 0.17936 0.98534 0.11917 1.00000
P2 P 0.07696 0.58145 0.87022 1.00000
P3 P 0.38154 0.84159 0.62106 1.00000
P4 P 0.08931 0.23499 0.61884 1.00000
P5 P 0.32217 0.44114 0.37169 1.00000
P6 P 0.49154 0.69351 0.11921 1.00000
P7 P 0.50163 0.29819 0.88234 1.00000
P8 P 0.67037 0.55040 0.62984 1.00000
P9 P 0.90332 0.75642 0.38265 1.00000
P10 P 0.61107 0.14993 0.38044 1.00000
P11 P 0.91611 0.41026 0.13126 1.00000
P12 P 0.81397 0.00642 0.88233 1.00000
