Tl2TeH3

Alexandria ALEX

Alex-ID: agm005696972 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Tl2TeH3

Alex-ID

agm005696972

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

618.79

Å³

晶胞参数 a

8.6403

晶胞参数 b

8.4503

晶胞参数 c

10.7659

α 角

78.16

β 角

66.34

γ 角

59.25

组成

元素组成（原子分数）

组成信息

化学式

Tl2TeH3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.2004

eV/atom

形成能

0.0326

eV/atom

校正后总能量

-69.5921

原始总能量

-69.5920

电子结构

间接带隙

0.0093

直接带隙

0.1686

费米能级态密度

1.4350

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_1981_spg70

分解产物

Tl2TeH2 Tl(TeH4)2 Tl3TeH8

计算时间

2023-07-10 18:31:29.836817

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: agm005696972).

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 agm005696972
data_agm005696972
_cell_length_a     8.64028
_cell_length_b     8.45033
_cell_length_c     10.76593
_cell_angle_alpha  78.16175
_cell_angle_beta   66.34184
_cell_angle_gamma  59.25360
_cell_volume       618.78870
_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 0.87609 0.50000 0.24783 1.00000
  Tl2 Tl 0.12609 1.00000 0.74783 1.00000
  Tl3 Tl 0.87391 0.00000 0.25217 1.00000
  Tl4 Tl 0.62391 0.50000 0.75217 1.00000
  Tl5 Tl 0.34558 0.00000 0.30884 1.00000
  Tl6 Tl 0.65442 1.00000 0.69116 1.00000
  Tl7 Tl 0.40442 0.50000 0.19116 1.00000
  Tl8 Tl 0.09558 0.50000 0.80884 1.00000
  Te1 Te 0.58182 0.83637 0.50000 1.00000
  Te2 Te 0.16818 0.66363 1.00000 1.00000
  Te3 Te 0.91818 0.16363 0.50000 1.00000
  Te4 Te 0.83182 0.33637 0.00000 1.00000
  H1 H 0.43412 0.93154 0.00016 1.00000
  H2 H 0.36583 0.06846 0.99984 1.00000
  H3 H 0.63434 0.93154 0.99984 1.00000
  H4 H 0.56572 0.06846 0.00016 1.00000
  H5 H 0.31588 0.56846 0.49984 1.00000
  H6 H 0.38417 0.43154 0.50016 1.00000
  H7 H 0.11566 0.56846 0.50016 1.00000
  H8 H 0.31869 0.36262 0.50000 1.00000
  H9 H 0.56869 0.86262 1.00000 1.00000
  H10 H 0.43131 0.13738 0.00000 1.00000
  H11 H 0.18131 0.63738 0.50000 1.00000
  H12 H 0.18428 0.43154 0.49984 1.00000

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