ScTl(InCl3)2

Alexandria ALEX

Alex-ID: agm063391450 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

ScTl(InCl3)2

Alex-ID

agm063391450

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

631.24

Å³

晶胞参数 a

7.1161

晶胞参数 b

8.3106

晶胞参数 c

13.1731

α 角

90.00

β 角

125.88

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

ScTl(InCl3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.7461

eV/atom

校正后总能量

-78.4417

原始总能量

-78.4417

电子结构

间接带隙

2.7649

直接带隙

2.7649

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_306_spg1

分解产物

ScTl(InCl3)2

计算时间

2025-03-02 09:24:58

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: agm063391450).

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 agm063391450
data_agm063391450
_cell_length_a     7.11612
_cell_length_b     8.31065
_cell_length_c     13.17306
_cell_angle_alpha  90.00000
_cell_angle_beta   125.87768
_cell_angle_gamma  90.00000
_cell_volume       631.23957
_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
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  In1 In 0.74839 0.93184 0.27344 1.00000
  In2 In 0.74839 0.56816 0.77344 1.00000
  In3 In 0.25161 0.06816 0.72656 1.00000
  In4 In 0.25161 0.43184 0.22656 1.00000
  Cl1 Cl 0.22912 0.65587 0.02786 1.00000
  Cl2 Cl 0.22912 0.84413 0.52786 1.00000
  Cl3 Cl 0.77088 0.34413 0.97214 1.00000
  Cl4 Cl 0.77088 0.15587 0.47214 1.00000
  Cl5 Cl 0.57825 0.75227 0.42140 1.00000
  Cl6 Cl 0.57825 0.74773 0.92140 1.00000
  Cl7 Cl 0.42175 0.24773 0.57860 1.00000
  Cl8 Cl 0.42175 0.25227 0.07860 1.00000
  Cl9 Cl 0.83670 0.56960 0.21960 1.00000
  Cl10 Cl 0.83670 0.93040 0.71960 1.00000
  Cl11 Cl 0.16330 0.43040 0.78040 1.00000
  Cl12 Cl 0.16330 0.06960 0.28040 1.00000

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