Y3GeS2N3
Alexandria ALEXAlex-ID: agm034891117 · 空间群: R-3 (#148)
基础信息
化学式
Y3GeS2N3
Alex-ID
agm034891117
元素数
4
位点数
54
空间群
R-3 (#148)
晶系
trigonal
体积
984.90
ų
晶胞参数 a
11.1332
Å
晶胞参数 b
11.1332
Å
晶胞参数 c
11.1332
Å
α 角
111.28
°
β 角
111.28
°
γ 角
111.28
°
组成
元素组成（原子分数）
组成信息
化学式
Y3GeS2N3
Y
18.00 · 33.3%
Ge
6.00 · 11.1%
S
12.00 · 22.2%
N
18.00 · 33.3%
能量与稳定性
凸包上方能量
0.0409
eV/atom
形成能
-1.6627
eV/atom
校正后总能量
-426.4964
eV
原始总能量
-418.5349
eV
电子结构
间接带隙
2.2745
eV
直接带隙
2.2987
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB2C3D3_24_spg148
分解产物
Ge3N4 Y4S3N2 YN
计算时间
2024-09-05 04:05:45.299126
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034891117).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm034891117
data_agm034891117
_cell_length_a 11.13323
_cell_length_b 11.13323
_cell_length_c 11.13323
_cell_angle_alpha 111.27692
_cell_angle_beta 111.27692
_cell_angle_gamma 111.27692
_cell_volume 984.89827
_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
Y1 Y 0.04385 0.88107 0.75783 1.00000
Y2 Y 0.31967 0.71937 0.61795 1.00000
Y3 Y 0.95615 0.11893 0.24217 1.00000
Y4 Y 0.38205 0.68033 0.28063 1.00000
Y5 Y 0.45856 0.17234 0.96246 1.00000
Y6 Y 0.68033 0.28063 0.38205 1.00000
Y7 Y 0.75783 0.04385 0.88107 1.00000
Y8 Y 0.24217 0.95615 0.11893 1.00000
Y9 Y 0.03754 0.54144 0.82766 1.00000
Y10 Y 0.71937 0.61795 0.31967 1.00000
Y11 Y 0.96246 0.45856 0.17234 1.00000
Y12 Y 0.88107 0.75783 0.04385 1.00000
Y13 Y 0.17234 0.96246 0.45856 1.00000
Y14 Y 0.28063 0.38205 0.68033 1.00000
Y15 Y 0.54144 0.82766 0.03754 1.00000
Y16 Y 0.11893 0.24217 0.95615 1.00000
Y17 Y 0.82766 0.03754 0.54144 1.00000
Y18 Y 0.61795 0.31967 0.71937 1.00000
Ge1 Ge 0.59629 0.69989 0.78960 1.00000
Ge2 Ge 0.21040 0.40371 0.30011 1.00000
Ge3 Ge 0.78960 0.59629 0.69989 1.00000
Ge4 Ge 0.30011 0.21040 0.40371 1.00000
Ge5 Ge 0.69989 0.78960 0.59629 1.00000
Ge6 Ge 0.40371 0.30011 0.21040 1.00000
S1 S 0.12435 0.70724 0.16080 1.00000
S2 S 0.70724 0.16080 0.12435 1.00000
S3 S 0.53539 0.97830 0.30424 1.00000
S4 S 0.97830 0.30424 0.53539 1.00000
S5 S 0.69576 0.46461 0.02170 1.00000
S6 S 0.02170 0.69576 0.46461 1.00000
S7 S 0.83920 0.87565 0.29276 1.00000
S8 S 0.29276 0.83920 0.87565 1.00000
S9 S 0.87565 0.29276 0.83920 1.00000
S10 S 0.30424 0.53539 0.97830 1.00000
S11 S 0.46461 0.02170 0.69576 1.00000
S12 S 0.16080 0.12435 0.70724 1.00000
N1 N 0.21782 0.58398 0.36131 1.00000
N2 N 0.00531 0.24567 0.11445 1.00000
N3 N 0.56687 0.77060 0.66060 1.00000
N4 N 0.99469 0.75433 0.88555 1.00000
N5 N 0.75433 0.88555 0.99469 1.00000
N6 N 0.43313 0.22940 0.33940 1.00000
N7 N 0.88555 0.99469 0.75433 1.00000
N8 N 0.11445 0.00531 0.24567 1.00000
N9 N 0.66060 0.56687 0.77060 1.00000
N10 N 0.24567 0.11445 0.00531 1.00000
N11 N 0.33940 0.43313 0.22940 1.00000
N12 N 0.63869 0.78218 0.41602 1.00000
N13 N 0.36131 0.21782 0.58398 1.00000
N14 N 0.22940 0.33940 0.43313 1.00000
N15 N 0.78218 0.41602 0.63869 1.00000
N16 N 0.77060 0.66060 0.56687 1.00000
N17 N 0.41602 0.63869 0.78218 1.00000
N18 N 0.58398 0.36131 0.21782 1.00000
