Tl2H3Cl

Alexandria ALEX

Alex-ID: agm005697055 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Tl2H3Cl

Alex-ID

agm005697055

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

539.38

Å³

晶胞参数 a

10.3390

晶胞参数 b

8.9943

晶胞参数 c

8.7742

α 角

71.15

β 角

55.42

γ 角

53.43

组成

元素组成（原子分数）

组成信息

化学式

Tl2H3Cl

8.00 · 33.3%

12.00 · 50.0%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.1636

eV/atom

形成能

-0.3182

eV/atom

校正后总能量

-70.4587

原始总能量

-70.4586

电子结构

间接带隙

1.6066

直接带隙

1.6066

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_1999_spg70

分解产物

TlHCl TlH4Cl Tl

计算时间

2023-07-12 14:02:57.499947

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: agm005697055).

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 agm005697055
data_agm005697055
_cell_length_a     10.33903
_cell_length_b     8.99429
_cell_length_c     8.77425
_cell_angle_alpha  71.15249
_cell_angle_beta   55.41559
_cell_angle_gamma  53.43192
_cell_volume       539.37679
_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 0.09813 0.09813 0.40187 1.00000
  Tl2 Tl 0.84813 0.84813 0.15187 1.00000
  Tl3 Tl 0.15187 0.15187 0.84813 1.00000
  Tl4 Tl 0.40187 0.40187 0.09813 1.00000
  Tl5 Tl 0.61790 0.61790 0.38210 1.00000
  Tl6 Tl 0.38210 0.38210 0.61790 1.00000
  Tl7 Tl 0.63210 0.63210 0.86790 1.00000
  Tl8 Tl 0.86790 0.86790 0.63210 1.00000
  H1 H 0.72465 0.27806 0.22267 1.00000
  H2 H 0.77462 0.22267 0.27806 1.00000
  H3 H 0.22267 0.77462 0.72465 1.00000
  H4 H 0.27806 0.72465 0.77462 1.00000
  H5 H 0.52535 0.97194 0.02733 1.00000
  H6 H 0.47538 0.02733 0.97194 1.00000
  H7 H 0.02733 0.47538 0.52535 1.00000
  H8 H 0.66140 0.83860 0.66140 1.00000
  H9 H 0.41140 0.58860 0.41140 1.00000
  H10 H 0.58860 0.41140 0.58860 1.00000
  H11 H 0.83860 0.66140 0.83860 1.00000
  H12 H 0.97194 0.52535 0.47538 1.00000
  Cl1 Cl 0.39973 0.10027 0.39973 1.00000
  Cl2 Cl 0.85027 0.14973 0.85027 1.00000
  Cl3 Cl 0.10027 0.39973 0.10027 1.00000
  Cl4 Cl 0.14973 0.85027 0.14973 1.00000

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