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Zr3Tl

Alexandria ALEX

Alex-ID: agm009409727 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式
Zr3Tl
Alex-ID
agm009409727
元素数
2
位点数
16
空间群
Pmmn (#59)
晶系
orthorhombic
体积
369.20
ų
晶胞参数 a
5.2415
Å
晶胞参数 b
5.6016
Å
晶胞参数 c
12.5746
Å
α 角
90.00
°
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
Zr3Tl
Zr
12.00 · 75.0%
Tl
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1005
eV/atom
形成能
-0.0231
eV/atom
校正后总能量
-112.4129
eV
原始总能量
-112.4129
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0309
eV
费米能级态密度
16.3186
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_5053_spg59

分解产物

Zr3Tl

计算时间

2024-03-19 18:49:20

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: agm009409727).

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 agm009409727
data_agm009409727
_cell_length_a     5.24146
_cell_length_b     5.60157
_cell_length_c     12.57463
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.19622
_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 0.83880 0.37893 1.00000
  Zr2 Zr 0.50000 0.16120 0.87893 1.00000
  Zr3 Zr 0.00000 0.83880 0.62107 1.00000
  Zr4 Zr 0.50000 0.16120 0.12107 1.00000
  Zr5 Zr 0.50000 0.66963 0.50000 1.00000
  Zr6 Zr 0.00000 0.33037 0.00000 1.00000
  Zr7 Zr 0.50000 0.65212 0.24991 1.00000
  Zr8 Zr 0.00000 0.34788 0.74991 1.00000
  Zr9 Zr 0.50000 0.65212 0.75009 1.00000
  Zr10 Zr 0.00000 0.34788 0.25009 1.00000
  Zr11 Zr 0.00000 0.34163 0.50000 1.00000
  Zr12 Zr 0.50000 0.65837 0.00000 1.00000
  Tl1 Tl 0.00000 0.83958 0.87038 1.00000
  Tl2 Tl 0.50000 0.16042 0.37038 1.00000
  Tl3 Tl 0.00000 0.83958 0.12962 1.00000
  Tl4 Tl 0.50000 0.16042 0.62962 1.00000
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