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Hf12Zr6Cd

Alexandria ALEX

Alex-ID: agm006106926 · 空间群: C2/m (#12)

基础信息

化学式
Hf12Zr6Cd
Alex-ID
agm006106926
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
435.81
ų
晶胞参数 a
8.6550
Å
晶胞参数 b
8.3388
Å
晶胞参数 c
8.3389
Å
α 角
93.45
°
β 角
118.15
°
γ 角
118.15
°

组成

元素组成(原子分数)
组成信息
化学式
Hf12Zr6Cd
Hf
12.00 · 63.2%
Zr
6.00 · 31.6%
Cd
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.2110
eV/atom
形成能
0.1849
eV/atom
校正后总能量
-168.1412
eV
原始总能量
-168.1412
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
20.8662
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_352_spg12

分解产物

HfZr2Cd HfZr2 Hf

计算时间

2023-08-30 06:51:14.590984

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: agm006106926).

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 agm006106926
data_agm006106926
_cell_length_a     8.65503
_cell_length_b     8.33878
_cell_length_c     8.33890
_cell_angle_alpha  93.44740
_cell_angle_beta   118.15464
_cell_angle_gamma  118.15128
_cell_volume       435.81122
_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 0.78118 0.21129 0.44262 1.00000
  Hf2 Hf 0.38108 0.13357 0.39344 1.00000
  Hf3 Hf 0.38108 0.39343 0.13357 1.00000
  Hf4 Hf 0.77630 0.58287 0.58287 1.00000
  Hf5 Hf 0.61892 0.60657 0.86643 1.00000
  Hf6 Hf 0.61892 0.86643 0.60656 1.00000
  Hf7 Hf 0.50001 0.78931 0.21069 1.00000
  Hf8 Hf 0.21881 0.55738 0.78871 1.00000
  Hf9 Hf 0.21882 0.78871 0.55738 1.00000
  Hf10 Hf 0.49999 0.21069 0.78931 1.00000
  Hf11 Hf 0.78119 0.44262 0.21129 1.00000
  Hf12 Hf 0.22370 0.41713 0.41713 1.00000
  Zr1 Zr 0.09568 0.68654 0.14674 1.00000
  Zr2 Zr 0.09567 0.14673 0.68654 1.00000
  Zr3 Zr 0.70395 0.03939 0.03938 1.00000
  Zr4 Zr 0.90433 0.85327 0.31346 1.00000
  Zr5 Zr 0.90432 0.31346 0.85326 1.00000
  Zr6 Zr 0.29605 0.96061 0.96062 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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