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Zr3(TlBi)4

Alexandria ALEX

Alex-ID: agm009851733 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Zr3(TlBi)4
Alex-ID
agm009851733
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
329.67
ų
晶胞参数 a
8.1344
Å
晶胞参数 b
8.1344
Å
晶胞参数 c
13.9244
Å
α 角
66.93
°
β 角
66.93
°
γ 角
22.98
°

组成

元素组成（原子分数）
组成信息
化学式
Zr3(TlBi)4
Zr
3.00 · 27.3%
Tl
4.00 · 36.4%
Bi
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.2138
eV/atom
形成能
-0.0086
eV/atom
校正后总能量
-50.7276
eV
原始总能量
-50.7276
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0205
eV
费米能级态密度
7.7792
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_210_spg2

分解产物

Tl5Bi Tl2Bi ZrBi

计算时间

2024-04-06 15:19:32

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: agm009851733).

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 agm009851733
data_agm009851733
_cell_length_a     8.13442
_cell_length_b     8.13442
_cell_length_c     13.92438
_cell_angle_alpha  66.92613
_cell_angle_beta   66.92613
_cell_angle_gamma  22.97849
_cell_volume       329.66768
_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 0.65132 0.65132 0.27709 1.00000
  Zr2 Zr 0.34868 0.34868 0.72291 1.00000
  Zr3 Zr 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.20617 0.20617 0.43125 1.00000
  Tl2 Tl 0.79383 0.79383 0.56875 1.00000
  Tl3 Tl 0.64335 0.64335 0.85014 1.00000
  Tl4 Tl 0.35665 0.35665 0.14986 1.00000
  Bi1 Bi 0.96081 0.96081 0.32337 1.00000
  Bi2 Bi 0.85413 0.85413 0.91025 1.00000
  Bi3 Bi 0.14587 0.14587 0.08975 1.00000
  Bi4 Bi 0.03919 0.03919 0.67663 1.00000
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