Na2Tl9In4

Alexandria ALEX

Alex-ID: agm005644996 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Na2Tl9In4

Alex-ID

agm005644996

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

916.20

Å³

晶胞参数 a

8.8752

晶胞参数 b

9.5019

晶胞参数 c

12.7794

α 角

104.19

β 角

90.04

γ 角

62.21

组成

元素组成（原子分数）

组成信息

化学式

Na2Tl9In4

4.00 · 13.3%

18.00 · 60.0%

8.00 · 26.7%

能量与稳定性

凸包上方能量

0.0269

eV/atom

形成能

-0.0180

eV/atom

校正后总能量

-70.5667

原始总能量

-70.5667

电子结构

间接带隙

0.0000

直接带隙

0.0323

费米能级态密度

12.7690

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_98_spg2

分解产物

Tl6In NaTl2 In

计算时间

2023-06-17 08:13:27.793163

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: agm005644996).

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

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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 agm005644996
data_agm005644996
_cell_length_a     8.87522
_cell_length_b     9.50187
_cell_length_c     12.77941
_cell_angle_alpha  104.19450
_cell_angle_beta   90.04424
_cell_angle_gamma  62.21453
_cell_volume       916.19833
_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
  Na1 Na 0.01886 0.03235 0.37938 1.00000
  Na2 Na 0.04943 0.96731 0.12041 1.00000
  Na3 Na 0.98114 0.96765 0.62062 1.00000
  Na4 Na 0.95057 0.03269 0.87959 1.00000
  Tl1 Tl 0.04376 0.28451 0.78066 1.00000
  Tl2 Tl 0.32832 0.71645 0.71826 1.00000
  Tl3 Tl 0.61432 0.00076 0.75116 1.00000
  Tl4 Tl 0.95624 0.71549 0.21934 1.00000
  Tl5 Tl 0.67168 0.28355 0.28174 1.00000
  Tl6 Tl 0.38568 0.99924 0.24884 1.00000
  Tl7 Tl 0.70865 0.94734 0.45540 1.00000
  Tl8 Tl 0.98569 0.40016 0.37688 1.00000
  Tl9 Tl 0.28645 0.65716 0.41197 1.00000
  Tl10 Tl 0.65464 0.05375 0.04248 1.00000
  Tl11 Tl 0.38560 0.60023 0.12474 1.00000
  Tl12 Tl 0.94437 0.34162 0.08580 1.00000
  Tl13 Tl 0.29135 0.05266 0.54460 1.00000
  Tl14 Tl 0.01431 0.59984 0.62312 1.00000
  Tl15 Tl 0.71355 0.34284 0.58803 1.00000
  Tl16 Tl 0.34536 0.94625 0.95752 1.00000
  Tl17 Tl 0.61440 0.39977 0.87526 1.00000
  Tl18 Tl 0.05563 0.65838 0.91420 1.00000
  In1 In 0.31384 0.30348 0.94924 1.00000
  In2 In 0.38363 0.30213 0.44943 1.00000
  In3 In 0.68616 0.69652 0.05076 1.00000
  In4 In 0.28885 0.34642 0.20239 1.00000
  In5 In 0.61637 0.69787 0.55057 1.00000
  In6 In 0.63602 0.65299 0.29796 1.00000
  In7 In 0.36398 0.34701 0.70204 1.00000
  In8 In 0.71115 0.65358 0.79761 1.00000

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