Al2Tl5Se6

Alexandria ALEX

Alex-ID: agm005673307 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Al2Tl5Se6

Alex-ID

agm005673307

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

849.43

Å³

晶胞参数 a

7.7178

晶胞参数 b

7.7178

晶胞参数 c

16.5538

α 角

77.94

β 角

77.94

γ 角

62.68

组成

元素组成（原子分数）

组成信息

化学式

Al2Tl5Se6

4.00 · 15.4%

10.00 · 38.5%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0329

eV/atom

形成能

-0.5637

eV/atom

校正后总能量

-95.1894

原始总能量

-95.1894

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

10.5272

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C6_4_spg15

分解产物

Tl2Se5 Tl2Se AlTlSe2

计算时间

2023-06-21 19:21:47.062185

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: agm005673307).

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 agm005673307
data_agm005673307
_cell_length_a     7.71780
_cell_length_b     7.71780
_cell_length_c     16.55380
_cell_angle_alpha  77.94418
_cell_angle_beta   77.94418
_cell_angle_gamma  62.67861
_cell_volume       849.42723
_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
  Al1 Al 0.33916 0.11255 0.56673 1.00000
  Al2 Al 0.88745 0.66084 0.93327 1.00000
  Al3 Al 0.66084 0.88745 0.43327 1.00000
  Al4 Al 0.11255 0.33916 0.06673 1.00000
  Tl1 Tl 0.73398 0.24784 0.99945 1.00000
  Tl2 Tl 0.75216 0.26602 0.50055 1.00000
  Tl3 Tl 0.26602 0.75216 0.00055 1.00000
  Tl4 Tl 0.24784 0.73398 0.49945 1.00000
  Tl5 Tl 0.66589 0.01244 0.74454 1.00000
  Tl6 Tl 0.98756 0.33411 0.75546 1.00000
  Tl7 Tl 0.33411 0.98756 0.25546 1.00000
  Tl8 Tl 0.01244 0.66589 0.24454 1.00000
  Tl9 Tl 0.32344 0.67656 0.75000 1.00000
  Tl10 Tl 0.67656 0.32344 0.25000 1.00000
  Se1 Se 0.05883 0.04826 0.62758 1.00000
  Se2 Se 0.95174 0.94117 0.87242 1.00000
  Se3 Se 0.94117 0.95174 0.37242 1.00000
  Se4 Se 0.04826 0.05883 0.12758 1.00000
  Se5 Se 0.34656 0.35926 0.63329 1.00000
  Se6 Se 0.64074 0.65344 0.86671 1.00000
  Se7 Se 0.65344 0.64074 0.36671 1.00000
  Se8 Se 0.35926 0.34656 0.13329 1.00000
  Se9 Se 0.63721 0.80689 0.58341 1.00000
  Se10 Se 0.19311 0.36279 0.91659 1.00000
  Se11 Se 0.36279 0.19311 0.41659 1.00000
  Se12 Se 0.80689 0.63721 0.08341 1.00000

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