Ag12Te5S3
Alexandria ALEXAlex-ID: agm001820005 · 空间群: Ia-3d (#230)
基础信息
化学式
Ag12Te5S3
Alex-ID
agm001820005
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
1,998.50
ų
晶胞参数 a
13.7439
Å
晶胞参数 b
13.7439
Å
晶胞参数 c
13.7439
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
组成
元素组成（原子分数）
组成信息
化学式
Ag12Te5S3
S
12.00 · 15.0%
Te
20.00 · 25.0%
Ag
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.1052
eV/atom
形成能
-0.0402
eV/atom
校正后总能量
-252.4394
eV
原始总能量
-244.4779
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
52.0628
总磁矩
0.0001
μB
其他信息
原型 ID
A3B5C12_37_spg230
分解产物
Ag2S Ag2TeS3 Ag2Te
计算时间
2021-07-25 15:19:20.076471
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: agm001820005).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm001820005
data_agm001820005
_cell_length_a 13.74386
_cell_length_b 13.74386
_cell_length_c 13.74386
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 1998.50099
_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
S1 S 0.75000 0.37500 0.12500 1.00000
S2 S 0.87500 0.75000 0.12500 1.00000
S3 S 0.37500 0.75000 0.62500 1.00000
S4 S 0.25000 0.12500 0.37500 1.00000
S5 S 0.87500 0.12500 0.25000 1.00000
S6 S 0.37500 0.62500 0.25000 1.00000
S7 S 0.62500 0.37500 0.75000 1.00000
S8 S 0.12500 0.87500 0.75000 1.00000
S9 S 0.75000 0.87500 0.62500 1.00000
S10 S 0.62500 0.25000 0.37500 1.00000
S11 S 0.12500 0.25000 0.87500 1.00000
S12 S 0.25000 0.62500 0.87500 1.00000
Te1 Te 0.12500 0.37500 0.25000 1.00000
Te2 Te 0.00000 0.50000 0.00000 1.00000
Te3 Te 0.00000 0.00000 0.00000 1.00000
Te4 Te 0.37500 0.25000 0.12500 1.00000
Te5 Te 0.50000 0.00000 0.50000 1.00000
Te6 Te 0.50000 0.50000 0.00000 1.00000
Te7 Te 0.12500 0.75000 0.37500 1.00000
Te8 Te 0.75000 0.12500 0.87500 1.00000
Te9 Te 0.75000 0.62500 0.37500 1.00000
Te10 Te 0.37500 0.12500 0.75000 1.00000
Te11 Te 0.62500 0.87500 0.25000 1.00000
Te12 Te 0.50000 0.50000 0.50000 1.00000
Te13 Te 0.50000 0.00000 0.00000 1.00000
Te14 Te 0.00000 0.00000 0.50000 1.00000
Te15 Te 0.25000 0.37500 0.62500 1.00000
Te16 Te 0.25000 0.87500 0.12500 1.00000
Te17 Te 0.00000 0.50000 0.50000 1.00000
Te18 Te 0.87500 0.25000 0.62500 1.00000
Te19 Te 0.62500 0.75000 0.87500 1.00000
Te20 Te 0.87500 0.62500 0.75000 1.00000
Ag1 Ag 0.74408 0.12818 0.07207 1.00000
Ag2 Ag 0.32798 0.57207 0.44389 1.00000
Ag3 Ag 0.92793 0.37182 0.25592 1.00000
Ag4 Ag 0.57207 0.24408 0.12818 1.00000
Ag5 Ag 0.61590 0.74408 0.67202 1.00000
Ag6 Ag 0.92793 0.55611 0.17202 1.00000
Ag7 Ag 0.32798 0.75592 0.38410 1.00000
Ag8 Ag 0.05611 0.88410 0.12818 1.00000
Ag9 Ag 0.55611 0.92793 0.67202 1.00000
Ag10 Ag 0.74408 0.61590 0.17202 1.00000
Ag11 Ag 0.75592 0.42793 0.37182 1.00000
Ag12 Ag 0.82798 0.94389 0.07207 1.00000
Ag13 Ag 0.12818 0.74408 0.57207 1.00000
Ag14 Ag 0.37182 0.44389 0.11590 1.00000
Ag15 Ag 0.11590 0.94389 0.37182 1.00000
Ag16 Ag 0.38410 0.12818 0.55611 1.00000
Ag17 Ag 0.11590 0.17202 0.24408 1.00000
Ag18 Ag 0.42793 0.67202 0.05611 1.00000
Ag19 Ag 0.82798 0.88410 0.25592 1.00000
Ag20 Ag 0.12818 0.38410 0.05611 1.00000
Ag21 Ag 0.37182 0.92793 0.75592 1.00000
Ag22 Ag 0.55611 0.62818 0.38410 1.00000
Ag23 Ag 0.94389 0.82798 0.57207 1.00000
Ag24 Ag 0.75592 0.32798 0.88410 1.00000
Ag25 Ag 0.44389 0.37182 0.61590 1.00000
Ag26 Ag 0.05611 0.17202 0.42793 1.00000
Ag27 Ag 0.24408 0.67202 0.11590 1.00000
Ag28 Ag 0.17202 0.11590 0.74408 1.00000
Ag29 Ag 0.62818 0.07207 0.24408 1.00000
Ag30 Ag 0.87182 0.61590 0.94389 1.00000
Ag31 Ag 0.57207 0.32798 0.94389 1.00000
Ag32 Ag 0.61590 0.87182 0.44389 1.00000
Ag33 Ag 0.88410 0.82798 0.75592 1.00000
Ag34 Ag 0.88410 0.05611 0.62818 1.00000
Ag35 Ag 0.87182 0.25592 0.42793 1.00000
Ag36 Ag 0.17202 0.05611 0.92793 1.00000
Ag37 Ag 0.62818 0.55611 0.88410 1.00000
Ag38 Ag 0.44389 0.07207 0.32798 1.00000
Ag39 Ag 0.25592 0.38410 0.82798 1.00000
Ag40 Ag 0.24408 0.57207 0.62818 1.00000
Ag41 Ag 0.94389 0.11590 0.87182 1.00000
Ag42 Ag 0.67202 0.24408 0.61590 1.00000
Ag43 Ag 0.42793 0.75592 0.87182 1.00000
Ag44 Ag 0.07207 0.44389 0.82798 1.00000
Ag45 Ag 0.38410 0.25592 0.32798 1.00000
Ag46 Ag 0.07207 0.62818 0.74408 1.00000
Ag47 Ag 0.67202 0.42793 0.55611 1.00000
Ag48 Ag 0.25592 0.87182 0.92793 1.00000
