TlH2NCl2

Alexandria ALEX

Alex-ID: agm005282889 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式

TlH2NCl2

Alex-ID

agm005282889

元素数

位点数

空间群

I4_1/amd (#141)

晶系

tetragonal

体积

473.44

Å³

晶胞参数 a

8.8130

晶胞参数 b

8.8130

晶胞参数 c

8.8130

α 角

121.38

β 角

121.38

γ 角

87.62

组成

元素组成（原子分数）

组成信息

化学式

TlH2NCl2

4.00 · 16.7%

8.00 · 33.3%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.6998

eV/atom

形成能

-0.2881

eV/atom

校正后总能量

-84.1382

原始总能量

-84.1382

电子结构

间接带隙

0.7332

直接带隙

0.9930

费米能级态密度

-0.4053

总磁矩

7.9508

μB

其他信息

原型 ID

ABC2D2_499_spg141

分解产物

Tl2Cl3 TlH4NCl4 H4NCl TlNCl

计算时间

2023-05-09 13:17:33.639367

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: agm005282889).

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 agm005282889
data_agm005282889
_cell_length_a     8.81301
_cell_length_b     8.81301
_cell_length_c     8.81301
_cell_angle_alpha  121.38494
_cell_angle_beta   121.38494
_cell_angle_gamma  87.61750
_cell_volume       473.43782
_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 0.37500 0.12500 0.25000 1.00000
  Tl2 Tl 0.87500 0.12500 0.75000 1.00000
  Tl3 Tl 0.87500 0.12500 0.25000 1.00000
  Tl4 Tl 0.87500 0.62500 0.75000 1.00000
  H1 H 0.78452 0.54308 0.24144 1.00000
  H2 H 0.30164 0.54308 0.75856 1.00000
  H3 H 0.29308 0.55164 0.25856 1.00000
  H4 H 0.96548 0.70692 0.25856 1.00000
  H5 H 0.29308 0.03452 0.74144 1.00000
  H6 H 0.44836 0.70692 0.74144 1.00000
  H7 H 0.45692 0.69836 0.24144 1.00000
  H8 H 0.45692 0.21548 0.75856 1.00000
  N1 N 0.87500 0.62500 0.25000 1.00000
  N2 N 0.37500 0.62500 0.75000 1.00000
  N3 N 0.37500 0.62500 0.25000 1.00000
  N4 N 0.37500 0.12500 0.75000 1.00000
  Cl1 Cl 0.12885 0.39812 0.26928 1.00000
  Cl2 Cl 0.12885 0.85957 0.73072 1.00000
  Cl3 Cl 0.14812 0.37885 0.76928 1.00000
  Cl4 Cl 0.62115 0.85188 0.23072 1.00000
  Cl5 Cl 0.60957 0.37885 0.23072 1.00000
  Cl6 Cl 0.62115 0.39043 0.76928 1.00000
  Cl7 Cl 0.60188 0.87115 0.73072 1.00000
  Cl8 Cl 0.14043 0.87115 0.26928 1.00000

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