导航

HEAS Data Platform · 材料科学计算数据库

ZrAl5H8

Alexandria ALEX

Alex-ID: agm007344367 · 空间群: P1 (#1)

基础信息

化学式
ZrAl5H8
Alex-ID
agm007344367
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
156.48
ų
晶胞参数 a
5.2793
Å
晶胞参数 b
5.4322
Å
晶胞参数 c
5.9921
Å
α 角
69.87
°
β 角
75.94
°
γ 角
84.20
°

组成

元素组成(原子分数)
组成信息
化学式
ZrAl5H8
Zr
1.00 · 7.1%
Al
5.00 · 35.7%
H
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.2097
eV/atom
形成能
-0.0163
eV/atom
校正后总能量
-53.4214
eV
原始总能量
-53.4214
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.8631
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_386_spg1

分解产物

ZrAl3 AlH3 ZrH2

计算时间

2024-02-07 15:51:33

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: agm007344367).

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 agm007344367
data_agm007344367
_cell_length_a     5.27934
_cell_length_b     5.43215
_cell_length_c     5.99209
_cell_angle_alpha  69.87090
_cell_angle_beta   75.93740
_cell_angle_gamma  84.20372
_cell_volume       156.48219
_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 0.80409 0.86206 0.62804 1.00000
  Al1 Al 0.31216 0.16241 0.35629 1.00000
  Al2 Al 0.95543 0.31938 0.70680 1.00000
  Al3 Al 0.29854 0.56121 0.89902 1.00000
  Al4 Al 0.23274 0.68052 0.32264 1.00000
  Al5 Al 0.67268 0.94032 0.09434 1.00000
  H1 H 0.01736 0.77053 0.88414 1.00000
  H2 H 0.91782 0.89968 0.26259 1.00000
  H3 H 0.17827 0.27240 0.89545 1.00000
  H4 H 0.51019 0.65182 0.61716 1.00000
  H5 H 0.53284 0.15826 0.53610 1.00000
  H6 H 0.49144 0.84063 0.90569 1.00000
  H7 H 0.75211 0.51146 0.87500 1.00000
  H8 H 0.57432 0.61932 0.26675 1.00000
获取直接链接