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ThTlTe2Br

Alexandria ALEX

Alex-ID: agm005000970 · 空间群: P2_1/m (#11)

基础信息

化学式
ThTlTe2Br
Alex-ID
agm005000970
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
409.99
ų
晶胞参数 a
4.5299
Å
晶胞参数 b
9.6935
Å
晶胞参数 c
9.6713
Å
α 角
105.11
°
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
ThTlTe2Br
Th
2.00 · 20.0%
Tl
2.00 · 20.0%
Te
4.00 · 40.0%
Br
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0176
eV/atom
形成能
-1.0825
eV/atom
校正后总能量
-46.3145
eV
原始总能量
-46.3145
eV

电子结构

间接带隙
1.4893
eV
直接带隙
1.5706
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1570_spg11

分解产物

ThTe2 ThTl2Te3 Th(TlBr3)2

计算时间

2022-07-03 23:32:19.024925

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: agm005000970).

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 agm005000970
data_agm005000970
_cell_length_a     4.52985
_cell_length_b     9.69350
_cell_length_c     9.67130
_cell_angle_alpha  105.10559
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       409.99466
_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
  Th1 Th 0.25000 0.82386 0.82219 1.00000
  Th2 Th 0.75000 0.17614 0.17781 1.00000
  Tl1 Tl 0.25000 0.77857 0.31963 1.00000
  Tl2 Tl 0.75000 0.22143 0.68037 1.00000
  Te1 Te 0.75000 0.85620 0.61233 1.00000
  Te2 Te 0.75000 0.83491 0.05629 1.00000
  Te3 Te 0.25000 0.14380 0.38767 1.00000
  Te4 Te 0.25000 0.16509 0.94371 1.00000
  Br1 Br 0.25000 0.52661 0.75202 1.00000
  Br2 Br 0.75000 0.47339 0.24798 1.00000
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