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ZrTl3(BiTe3)2

Alexandria ALEX

Alex-ID: agm004645839 · 空间群: C2/m (#12)

基础信息

化学式
ZrTl3(BiTe3)2
Alex-ID
agm004645839
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
421.52
ų
晶胞参数 a
7.8513
Å
晶胞参数 b
7.8513
Å
晶胞参数 c
8.3145
Å
α 角
99.06
°
β 角
99.06
°
γ 角
119.95
°

组成

元素组成(原子分数)
组成信息
化学式
ZrTl3(BiTe3)2
Zr
1.00 · 8.3%
Tl
3.00 · 25.0%
Bi
2.00 · 16.7%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0490
eV/atom
形成能
-0.3989
eV/atom
校正后总能量
-47.0458
eV
原始总能量
-47.0458
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
5.3411
总磁矩
0.9419
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Tl9BiTe6 TlBiTe2 Zr4TlTe8 Bi

计算时间

2022-07-01 00:17:35.089796

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: agm004645839).

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 agm004645839
data_agm004645839
_cell_length_a     7.85135
_cell_length_b     7.85135
_cell_length_c     8.31450
_cell_angle_alpha  99.06201
_cell_angle_beta   99.06201
_cell_angle_gamma  119.94887
_cell_volume       421.52447
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.17007 0.82993 0.50000 1.00000
  Tl2 Tl 0.82993 0.17007 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.33381 0.66619 0.00000 1.00000
  Bi2 Bi 0.66619 0.33381 0.00000 1.00000
  Te1 Te 0.93000 0.61608 0.78861 1.00000
  Te2 Te 0.75779 0.75779 0.21244 1.00000
  Te3 Te 0.07000 0.38392 0.21139 1.00000
  Te4 Te 0.61608 0.93000 0.78861 1.00000
  Te5 Te 0.24221 0.24221 0.78756 1.00000
  Te6 Te 0.38392 0.07000 0.21139 1.00000
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