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Tb3ZrTl3Te8

Alexandria ALEX

Alex-ID: agm004699201 · 空间群: R-3m (#166)

基础信息

化学式
Tb3ZrTl3Te8
Alex-ID
agm004699201
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
547.50
ų
晶胞参数 a
8.7311
Å
晶胞参数 b
8.7285
Å
晶胞参数 c
9.7066
Å
α 角
116.71
°
β 角
90.00
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3ZrTl3Te8
Tb
3.00 · 20.0%
Zr
1.00 · 6.7%
Tl
3.00 · 20.0%
Te
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0144
eV/atom
形成能
-1.0086
eV/atom
校正后总能量
-69.8066
eV
原始总能量
-69.8066
eV

电子结构

间接带隙
0.1809
eV
直接带隙
0.1809
eV
费米能级态密度
-0.0148
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

TbTlTe2 ZrTe2

计算时间

2023-02-22 21:41:15.126389

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: agm004699201).

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 agm004699201
data_agm004699201
_cell_length_a     8.73105
_cell_length_b     8.72852
_cell_length_c     9.70656
_cell_angle_alpha  116.70935
_cell_angle_beta   89.99706
_cell_angle_gamma  120.01336
_cell_volume       547.50080
_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
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.26138 0.52275 0.28414 1.00000
  Te2 Te 0.73862 0.47725 0.71586 1.00000
  Te3 Te 0.77090 0.54178 0.29152 1.00000
  Te4 Te 0.22910 0.45822 0.70848 1.00000
  Te5 Te 0.77093 0.02063 0.29154 1.00000
  Te6 Te 0.22907 0.97937 0.70846 1.00000
  Te7 Te 0.24971 0.02062 0.29153 1.00000
  Te8 Te 0.75029 0.97938 0.70847 1.00000
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