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Zr4H

Alexandria ALEX

Alex-ID: agm098999434 · 空间群: R-3c (#167)

基础信息

化学式
Zr4H
Alex-ID
agm098999434
元素数
2
位点数
10
空间群
R-3c (#167)
晶系
trigonal
体积
187.77
ų
晶胞参数 a
5.7331
Å
晶胞参数 b
5.7331
Å
晶胞参数 c
5.7331
Å
α 角
92.74
°
β 角
92.74
°
γ 角
92.74
°

组成

元素组成(原子分数)
组成信息
化学式
Zr4H
Zr
8.00 · 80.0%
H
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1042
eV/atom
形成能
-0.0917
eV/atom
校正后总能量
-75.7819
eV
原始总能量
-75.7819
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
12.3156
总磁矩
0.0000
μB

其他信息

原型 ID

AB4_127_spg58

分解产物

ZrH2 Zr

计算时间

2025-05-28 06:25:45

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: agm098999434).

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 agm098999434
data_agm098999434
_cell_length_a     5.73308
_cell_length_b     5.73308
_cell_length_c     5.73308
_cell_angle_alpha  92.74008
_cell_angle_beta   92.74008
_cell_angle_gamma  92.74008
_cell_volume       187.76855
_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 0.00606 0.75000 0.49394 1.00000
  Zr2 Zr 0.99394 0.25000 0.50606 1.00000
  Zr3 Zr 0.75000 0.49394 0.00606 1.00000
  Zr4 Zr 0.25000 0.50606 0.99394 1.00000
  Zr5 Zr 0.49394 0.00606 0.75000 1.00000
  Zr6 Zr 0.50606 0.99394 0.25000 1.00000
  Zr7 Zr 0.00000 0.00000 0.00000 1.00000
  Zr8 Zr 0.50000 0.50000 0.50000 1.00000
  H1 H 0.25000 0.25000 0.25000 1.00000
  H2 H 0.75000 0.75000 0.75000 1.00000
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