La3GeN4F
Alexandria ALEXAlex-ID: agm021765618 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D4_18_spg62
La3GeN4F
2024-12-05 04:18:35.753569
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021765618).
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 agm021765618
data_agm021765618
_cell_length_a 6.99249
_cell_length_b 7.89613
_cell_length_c 10.05353
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 555.09120
_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
La1 La 0.40054 0.02559 0.33843 1.00000
La2 La 0.09946 0.47441 0.83843 1.00000
La3 La 0.59946 0.52559 0.66157 1.00000
La4 La 0.90054 0.97441 0.16157 1.00000
La5 La 0.59946 0.97441 0.66157 1.00000
La6 La 0.90054 0.52559 0.16157 1.00000
La7 La 0.40054 0.47441 0.33843 1.00000
La8 La 0.09946 0.02559 0.83843 1.00000
La9 La 0.91074 0.25000 0.46711 1.00000
La10 La 0.58926 0.25000 0.96711 1.00000
La11 La 0.08926 0.75000 0.53289 1.00000
La12 La 0.41074 0.75000 0.03289 1.00000
Ge1 Ge 0.19657 0.25000 0.10858 1.00000
Ge2 Ge 0.30343 0.25000 0.60858 1.00000
Ge3 Ge 0.80343 0.75000 0.89142 1.00000
Ge4 Ge 0.69657 0.75000 0.39142 1.00000
N1 N 0.31376 0.04251 0.08176 1.00000
N2 N 0.18624 0.45749 0.58176 1.00000
N3 N 0.68624 0.54251 0.91824 1.00000
N4 N 0.81376 0.95749 0.41824 1.00000
N5 N 0.68624 0.95749 0.91824 1.00000
N6 N 0.81376 0.54251 0.41824 1.00000
N7 N 0.31376 0.45749 0.08176 1.00000
N8 N 0.18624 0.04251 0.58176 1.00000
N9 N 0.97199 0.25000 0.00412 1.00000
N10 N 0.52801 0.25000 0.50412 1.00000
N11 N 0.02801 0.75000 0.99588 1.00000
N12 N 0.47199 0.75000 0.49588 1.00000
N13 N 0.13693 0.25000 0.29108 1.00000
N14 N 0.36307 0.25000 0.79108 1.00000
N15 N 0.86307 0.75000 0.70892 1.00000
N16 N 0.63693 0.75000 0.20892 1.00000
F1 F 0.65953 0.25000 0.22235 1.00000
F2 F 0.84047 0.25000 0.72235 1.00000
F3 F 0.34047 0.75000 0.77765 1.00000
F4 F 0.15953 0.75000 0.27765 1.00000
