Ag6Te3Se

Alexandria ALEX

Alex-ID: agm005999044 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

Ag6Te3Se

Alex-ID

agm005999044

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

539.06

Å³

晶胞参数 a

6.4471

晶胞参数 b

9.1971

晶胞参数 c

9.1971

α 角

98.70

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

Ag6Te3Se

12.00 · 60.0%

6.00 · 30.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.0587

eV/atom

形成能

0.0043

eV/atom

校正后总能量

-59.9595

原始总能量

-59.9594

电子结构

间接带隙

0.0000

直接带隙

0.0175

费米能级态密度

13.0017

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_356_spg36

分解产物

Ag2Se Ag2Te Te

计算时间

2023-09-21 22:07:29

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: agm005999044).

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 agm005999044
data_agm005999044
_cell_length_a     6.44707
_cell_length_b     9.19713
_cell_length_c     9.19713
_cell_angle_alpha  98.70035
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       539.06472
_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 0.25262 0.64885 0.67520 1.00000
  Ag2 Ag 0.75262 0.67520 0.64885 1.00000
  Ag3 Ag 0.21001 0.41862 0.86953 1.00000
  Ag4 Ag 0.71001 0.86953 0.41862 1.00000
  Ag5 Ag 0.02120 0.99020 0.00980 1.00000
  Ag6 Ag 0.59526 0.21006 0.78994 1.00000
  Ag7 Ag 0.09526 0.78994 0.21006 1.00000
  Ag8 Ag 0.52120 0.00980 0.99020 1.00000
  Ag9 Ag 0.21001 0.13047 0.58138 1.00000
  Ag10 Ag 0.71001 0.58138 0.13047 1.00000
  Ag11 Ag 0.25262 0.32480 0.35115 1.00000
  Ag12 Ag 0.75262 0.35115 0.32480 1.00000
  Te1 Te 0.47143 0.91193 0.67622 1.00000
  Te2 Te 0.97143 0.67622 0.91193 1.00000
  Te3 Te 0.50841 0.40153 0.59847 1.00000
  Te4 Te 0.00841 0.59847 0.40153 1.00000
  Te5 Te 0.97143 0.08807 0.32378 1.00000
  Te6 Te 0.47143 0.32378 0.08807 1.00000
  Se1 Se 0.99239 0.17327 0.82673 1.00000
  Se2 Se 0.49239 0.82673 0.17327 1.00000

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