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ZrAl2CdH8

Alexandria ALEX

Alex-ID: agm007620192 · 空间群: P-1 (#2)

基础信息

化学式
ZrAl2CdH8
Alex-ID
agm007620192
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
133.98
ų
晶胞参数 a
4.8703
Å
晶胞参数 b
5.0437
Å
晶胞参数 c
6.6413
Å
α 角
119.88
°
β 角
80.86
°
γ 角
108.71
°

组成

元素组成(原子分数)
组成信息
化学式
ZrAl2CdH8
Zr
1.00 · 8.3%
Al
2.00 · 16.7%
Cd
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1389
eV/atom
形成能
-0.1038
eV/atom
校正后总能量
-44.1267
eV
原始总能量
-44.1267
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3067
eV
费米能级态密度
1.0958
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_25_spg164

分解产物

AlH3 ZrH2 Cd

计算时间

2024-02-09 09:50:26

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: agm007620192).

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 agm007620192
data_agm007620192
_cell_length_a     4.87032
_cell_length_b     5.04367
_cell_length_c     6.64126
_cell_angle_alpha  119.87710
_cell_angle_beta   80.86409
_cell_angle_gamma  108.71251
_cell_volume       133.97857
_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 0.50000 0.50000 1.00000
  Al1 Al 0.60760 0.73169 0.41635 1.00000
  Al2 Al 0.39240 0.26831 0.58365 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.83704 0.88917 0.64886 1.00000
  H2 H 0.66915 0.05973 0.36464 1.00000
  H3 H 0.16296 0.11083 0.35114 1.00000
  H4 H 0.30166 0.54646 0.24782 1.00000
  H5 H 0.69834 0.45354 0.75218 1.00000
  H6 H 0.83586 0.51479 0.23420 1.00000
  H7 H 0.16414 0.48521 0.76580 1.00000
  H8 H 0.33085 0.94027 0.63536 1.00000
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