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Th2Zr3Tl2

Alexandria ALEX

Alex-ID: agm009045839 · 空间群: C2/m (#12)

基础信息

化学式
Th2Zr3Tl2
Alex-ID
agm009045839
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
185.34
ų
晶胞参数 a
6.5893
Å
晶胞参数 b
6.5893
Å
晶胞参数 c
8.5855
Å
α 角
100.72
°
β 角
100.72
°
γ 角
30.44
°

组成

元素组成(原子分数)
组成信息
化学式
Th2Zr3Tl2
Th
2.00 · 28.6%
Zr
3.00 · 42.9%
Tl
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1368
eV/atom
形成能
0.0242
eV/atom
校正后总能量
-45.0521
eV
原始总能量
-45.0521
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0437
eV
费米能级态密度
8.7679
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_157_spg12

分解产物

Zr3Tl Th ThTl

计算时间

2024-03-09 01:15:20.334706

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: agm009045839).

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 agm009045839
data_agm009045839
_cell_length_a     6.58934
_cell_length_b     6.58934
_cell_length_c     8.58555
_cell_angle_alpha  100.71665
_cell_angle_beta   100.71665
_cell_angle_gamma  30.44357
_cell_volume       185.34299
_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 0.88090 0.88090 0.56145 1.00000
  Th2 Th 0.11910 0.11910 0.43855 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.29371 0.29371 0.86125 1.00000
  Zr3 Zr 0.70629 0.70629 0.13875 1.00000
  Tl1 Tl 0.59110 0.59110 0.76564 1.00000
  Tl2 Tl 0.40890 0.40890 0.23436 1.00000
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