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Hf12Zr5Tl2

Alexandria ALEX

Alex-ID: agm003371399 · 空间群: C2/m (#12)

基础信息

化学式
Hf12Zr5Tl2
Alex-ID
agm003371399
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
440.35
ų
晶胞参数 a
8.1992
Å
晶胞参数 b
8.1033
Å
晶胞参数 c
7.6923
Å
α 角
92.37
°
β 角
90.00
°
γ 角
120.39
°

组成

元素组成(原子分数)
组成信息
化学式
Hf12Zr5Tl2
Hf
12.00 · 63.2%
Zr
5.00 · 26.3%
Tl
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.1627
eV/atom
形成能
0.1193
eV/atom
校正后总能量
-164.6479
eV
原始总能量
-164.6479
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
18.2797
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_28_spg12

分解产物

Zr3Tl Hf Tl

计算时间

2022-02-08 15:18:10.539719

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: agm003371399).

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 agm003371399
data_agm003371399
_cell_length_a     8.19925
_cell_length_b     8.10335
_cell_length_c     7.69231
_cell_angle_alpha  92.36779
_cell_angle_beta   90.00000
_cell_angle_gamma  120.39225
_cell_volume       440.34880
_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
  Hf1 Hf 0.91463 0.82927 0.12267 1.00000
  Hf2 Hf 0.02775 0.69597 0.75992 1.00000
  Hf3 Hf 0.66822 0.69597 0.75992 1.00000
  Hf4 Hf 0.18361 0.74876 0.35452 1.00000
  Hf5 Hf 0.56516 0.74876 0.35452 1.00000
  Hf6 Hf 0.44196 0.88392 0.66933 1.00000
  Hf7 Hf 0.55804 0.11608 0.33067 1.00000
  Hf8 Hf 0.81639 0.25124 0.64548 1.00000
  Hf9 Hf 0.43484 0.25124 0.64548 1.00000
  Hf10 Hf 0.97225 0.30403 0.24008 1.00000
  Hf11 Hf 0.33178 0.30403 0.24008 1.00000
  Hf12 Hf 0.08537 0.17073 0.87733 1.00000
  Zr1 Zr 0.23598 0.47195 0.58366 1.00000
  Zr2 Zr 0.30243 0.60486 0.98924 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
  Zr4 Zr 0.69757 0.39514 0.01076 1.00000
  Zr5 Zr 0.76402 0.52805 0.41634 1.00000
  Tl1 Tl 0.68659 1.00000 1.00000 1.00000
  Tl2 Tl 0.31341 0.00000 0.00000 1.00000
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