导航

HEAS Data Platform · 材料科学计算数据库

Sc2Tl5Cl12

Alexandria ALEX

Alex-ID: agm005671526 · 空间群: P-1 (#2)

基础信息

化学式
Sc2Tl5Cl12
Alex-ID
agm005671526
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
622.07
ų
晶胞参数 a
8.6867
Å
晶胞参数 b
9.4433
Å
晶胞参数 c
8.5897
Å
α 角
77.51
°
β 角
64.91
°
γ 角
81.90
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2Tl5Cl12
Sc
2.00 · 10.5%
Tl
5.00 · 26.3%
Cl
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0660
eV/atom
形成能
-1.7775
eV/atom
校正后总能量
-73.3124
eV
原始总能量
-73.3124
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.9892
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_333_spg2

分解产物

TlCl2 ScTlCl4 Sc(TlCl2)3

计算时间

2023-06-27 17:40:16.208835

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: agm005671526).

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 agm005671526
data_agm005671526
_cell_length_a     8.68672
_cell_length_b     9.44326
_cell_length_c     8.58968
_cell_angle_alpha  77.50861
_cell_angle_beta   64.91208
_cell_angle_gamma  81.89838
_cell_volume       622.07254
_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 0.95898 0.82377 0.18325 1.00000
  Sc2 Sc 0.04102 0.17623 0.81675 1.00000
  Tl1 Tl 0.00924 0.25745 0.32673 1.00000
  Tl2 Tl 0.50562 0.47025 0.23723 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.49438 0.52975 0.76277 1.00000
  Tl5 Tl 0.99076 0.74255 0.67327 1.00000
  Cl1 Cl 0.17473 0.91359 0.86783 1.00000
  Cl2 Cl 0.24989 0.22555 0.51149 1.00000
  Cl3 Cl 0.12474 0.59320 0.17780 1.00000
  Cl4 Cl 0.86341 0.06996 0.70874 1.00000
  Cl5 Cl 0.76549 0.74048 0.07558 1.00000
  Cl6 Cl 0.66921 0.36162 0.47765 1.00000
  Cl7 Cl 0.33079 0.63838 0.52235 1.00000
  Cl8 Cl 0.13659 0.93004 0.29126 1.00000
  Cl9 Cl 0.23451 0.25952 0.92442 1.00000
  Cl10 Cl 0.75011 0.77445 0.48851 1.00000
  Cl11 Cl 0.87526 0.40680 0.82220 1.00000
  Cl12 Cl 0.82527 0.08641 0.13217 1.00000
获取直接链接