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Hf6Zr12Cd

Alexandria ALEX

Alex-ID: agm006106947 · 空间群: R-3m (#166)

基础信息

化学式
Hf6Zr12Cd
Alex-ID
agm006106947
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
447.19
ų
晶胞参数 a
7.7730
Å
晶胞参数 b
7.7701
Å
晶胞参数 c
7.7712
Å
α 角
99.73
°
β 角
99.45
°
γ 角
99.55
°

组成

元素组成(原子分数)
组成信息
化学式
Hf6Zr12Cd
Hf
6.00 · 31.6%
Zr
12.00 · 63.2%
Cd
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.1904
eV/atom
形成能
0.1546
eV/atom
校正后总能量
-160.2840
eV
原始总能量
-160.2840
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
24.6119
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_40_spg148

分解产物

HfZr2Cd HfZr2

计算时间

2023-09-04 08:16:15.660396

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: agm006106947).

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 agm006106947
data_agm006106947
_cell_length_a     7.77304
_cell_length_b     7.77006
_cell_length_c     7.77120
_cell_angle_alpha  99.72688
_cell_angle_beta   99.44607
_cell_angle_gamma  99.55063
_cell_volume       447.19388
_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 0.09880 0.66272 0.09874 1.00000
  Hf2 Hf 0.09886 0.09879 0.66271 1.00000
  Hf3 Hf 0.66269 0.09889 0.09891 1.00000
  Hf4 Hf 0.90114 0.90121 0.33729 1.00000
  Hf5 Hf 0.90120 0.33728 0.90126 1.00000
  Hf6 Hf 0.33731 0.90111 0.90109 1.00000
  Zr1 Zr 0.75390 0.24518 0.50013 1.00000
  Zr2 Zr 0.33408 0.06833 0.33480 1.00000
  Zr3 Zr 0.33395 0.33510 0.06765 1.00000
  Zr4 Zr 0.93351 0.66514 0.66557 1.00000
  Zr5 Zr 0.66605 0.66490 0.93235 1.00000
  Zr6 Zr 0.66592 0.93167 0.66520 1.00000
  Zr7 Zr 0.49995 0.75547 0.24487 1.00000
  Zr8 Zr 0.24650 0.49992 0.75407 1.00000
  Zr9 Zr 0.24610 0.75482 0.49987 1.00000
  Zr10 Zr 0.50005 0.24453 0.75513 1.00000
  Zr11 Zr 0.75350 0.50008 0.24593 1.00000
  Zr12 Zr 0.06649 0.33486 0.33443 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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