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Ag10Te4IBr

Alexandria ALEX

Alex-ID: agm021828702 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Ag10Te4IBr
Alex-ID
agm021828702
元素数
4
位点数
64
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,605.23
ų
晶胞参数 a
8.0488
Å
晶胞参数 b
13.9986
Å
晶胞参数 c
19.8707
Å
α 角
45.81
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ag10Te4IBr
Ag
40.00 · 62.5%
Te
16.00 · 25.0%
I
4.00 · 6.3%
Br
4.00 · 6.3%

能量与稳定性

凸包上方能量
0.0124
eV/atom
形成能
-0.1051
eV/atom
校正后总能量
-183.9342
eV
原始总能量
-183.9342
eV

电子结构

间接带隙
0.0401
eV
直接带隙
0.0401
eV
费米能级态密度
6.2760
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D10_7_spg14

分解产物

Ag5Te2Br Ag2Te AgI

计算时间

2024-11-01 18:34:48.418650

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: agm021828702).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm021828702
data_agm021828702
_cell_length_a     8.04878
_cell_length_b     13.99857
_cell_length_c     19.87070
_cell_angle_alpha  45.80603
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1605.22725
_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
  Ag1 Ag 0.27558 0.14527 0.70614 1.00000
  Ag2 Ag 0.22442 0.14527 0.20614 1.00000
  Ag3 Ag 0.72442 0.85473 0.29386 1.00000
  Ag4 Ag 0.77558 0.85473 0.79386 1.00000
  Ag5 Ag 0.25603 0.94275 0.70477 1.00000
  Ag6 Ag 0.24397 0.94275 0.20477 1.00000
  Ag7 Ag 0.74397 0.05725 0.29523 1.00000
  Ag8 Ag 0.75603 0.05725 0.79523 1.00000
  Ag9 Ag 0.01965 0.25338 0.38899 1.00000
  Ag10 Ag 0.48035 0.25338 0.88899 1.00000
  Ag11 Ag 0.98035 0.74662 0.61101 1.00000
  Ag12 Ag 0.51965 0.74662 0.11101 1.00000
  Ag13 Ag 0.01409 0.46822 0.39357 1.00000
  Ag14 Ag 0.48591 0.46822 0.89357 1.00000
  Ag15 Ag 0.98591 0.53178 0.60643 1.00000
  Ag16 Ag 0.51409 0.53178 0.10643 1.00000
  Ag17 Ag 0.34385 0.37046 0.37990 1.00000
  Ag18 Ag 0.15615 0.37046 0.87990 1.00000
  Ag19 Ag 0.65615 0.62954 0.62010 1.00000
  Ag20 Ag 0.84385 0.62954 0.12010 1.00000
  Ag21 Ag 0.38275 0.54317 0.56955 1.00000
  Ag22 Ag 0.11725 0.54317 0.06955 1.00000
  Ag23 Ag 0.61725 0.45683 0.43045 1.00000
  Ag24 Ag 0.88275 0.45683 0.93045 1.00000
  Ag25 Ag 0.62152 0.17738 0.44076 1.00000
  Ag26 Ag 0.87848 0.17738 0.94076 1.00000
  Ag27 Ag 0.37848 0.82262 0.55924 1.00000
  Ag28 Ag 0.12152 0.82262 0.05924 1.00000
  Ag29 Ag 0.06339 0.18695 0.56685 1.00000
  Ag30 Ag 0.43661 0.18695 0.06685 1.00000
  Ag31 Ag 0.93661 0.81305 0.43315 1.00000
  Ag32 Ag 0.56339 0.81305 0.93315 1.00000
  Ag33 Ag 0.11135 0.00310 0.42805 1.00000
  Ag34 Ag 0.38865 0.00310 0.92805 1.00000
  Ag35 Ag 0.88865 0.99690 0.57195 1.00000
  Ag36 Ag 0.61135 0.99690 0.07195 1.00000
  Ag37 Ag 0.13713 0.64456 0.42408 1.00000
  Ag38 Ag 0.36287 0.64456 0.92408 1.00000
  Ag39 Ag 0.86287 0.35544 0.57592 1.00000
  Ag40 Ag 0.63713 0.35544 0.07592 1.00000
  Te1 Te 0.25917 0.56599 0.18540 1.00000
  Te2 Te 0.24083 0.56599 0.68540 1.00000
  Te3 Te 0.74083 0.43401 0.81460 1.00000
  Te4 Te 0.75917 0.43401 0.31460 1.00000
  Te5 Te 0.28413 0.08011 0.51025 1.00000
  Te6 Te 0.21587 0.08011 0.01025 1.00000
  Te7 Te 0.71587 0.91989 0.48975 1.00000
  Te8 Te 0.78413 0.91989 0.98975 1.00000
  Te9 Te 0.29148 0.39703 0.51230 1.00000
  Te10 Te 0.20852 0.39703 0.01230 1.00000
  Te11 Te 0.70852 0.60297 0.48770 1.00000
  Te12 Te 0.79148 0.60297 0.98770 1.00000
  Te13 Te 0.22567 0.87502 0.87681 1.00000
  Te14 Te 0.27433 0.87502 0.37681 1.00000
  Te15 Te 0.77433 0.12498 0.12319 1.00000
  Te16 Te 0.72567 0.12498 0.62319 1.00000
  I1 I 0.51273 0.76021 0.74383 1.00000
  I2 I 0.98727 0.76021 0.24383 1.00000
  I3 I 0.48727 0.23979 0.25617 1.00000
  I4 I 0.01273 0.23979 0.75617 1.00000
  Br1 Br 0.01066 0.75179 0.75198 1.00000
  Br2 Br 0.48934 0.75179 0.25198 1.00000
  Br3 Br 0.98934 0.24821 0.24802 1.00000
  Br4 Br 0.51066 0.24821 0.74802 1.00000
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