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TlIn2BrCl2

Alexandria ALEX

Alex-ID: agm004746512 · 空间群: P2_1/m (#11)

基础信息

化学式
TlIn2BrCl2
Alex-ID
agm004746512
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
488.42
ų
晶胞参数 a
6.9052
Å
晶胞参数 b
6.7405
Å
晶胞参数 c
10.9921
Å
α 角
107.32
°
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
TlIn2BrCl2
Tl
2.00 · 16.7%
In
4.00 · 33.3%
Br
2.00 · 16.7%
Cl
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1123
eV/atom
形成能
-0.9094
eV/atom
校正后总能量
-35.0851
eV
原始总能量
-35.0851
eV

电子结构

间接带隙
1.4288
eV
直接带隙
1.4912
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_416_spg11

分解产物

InCl TlBr

计算时间

2022-07-11 20:28:22.330466

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: agm004746512).

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 agm004746512
data_agm004746512
_cell_length_a     6.90516
_cell_length_b     6.74048
_cell_length_c     10.99211
_cell_angle_alpha  107.31799
_cell_angle_beta   89.99976
_cell_angle_gamma  90.00000
_cell_volume       488.42470
_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
  Tl1 Tl 0.75000 0.40316 0.64451 1.00000
  Tl2 Tl 0.25000 0.59684 0.35549 1.00000
  In1 In 0.50117 0.10344 0.17361 1.00000
  In2 In 0.99883 0.10344 0.17362 1.00000
  In3 In 0.00117 0.89656 0.82638 1.00000
  In4 In 0.49883 0.89656 0.82639 1.00000
  Br1 Br 0.25000 0.24393 0.82568 1.00000
  Br2 Br 0.75000 0.75607 0.17432 1.00000
  Cl1 Cl 0.25000 0.03823 0.36219 1.00000
  Cl2 Cl 0.25000 0.64754 0.62885 1.00000
  Cl3 Cl 0.75000 0.96177 0.63781 1.00000
  Cl4 Cl 0.75000 0.35246 0.37115 1.00000
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