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Zr3H3Pb

Alexandria ALEX

Alex-ID: agm005403571 · 空间群: Pm-3n (#223)

Alexandria Database API

基础信息

化学式
Zr3H3Pb
Alex-ID
agm005403571
元素数
3
位点数
14
空间群
Pm-3n (#223)
晶系
cubic
体积
198.38
ų
晶胞参数 a
5.8322
Å
晶胞参数 b
5.8322
Å
晶胞参数 c
5.8322
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Zr3H3Pb
Pb
2.00 · 14.3%
H
6.00 · 42.9%
Zr
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0387
eV/atom
形成能
-0.4730
eV/atom
校正后总能量
-84.7661
eV
原始总能量
-84.7660
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
8.4890
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_138_spg223

分解产物

Zr5Pb3 Zr5Pb4 ZrH2

计算时间

2022-10-04 06:31:18

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: agm005403571).

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 agm005403571
data_agm005403571
_cell_length_a     5.83222
_cell_length_b     5.83222
_cell_length_c     5.83222
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.38195
_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
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.25000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.25000 1.00000
  H3 H 0.50000 0.75000 0.00000 1.00000
  H4 H 0.75000 0.00000 0.50000 1.00000
  H5 H 0.00000 0.50000 0.75000 1.00000
  H6 H 0.50000 0.25000 0.00000 1.00000
  Zr1 Zr 0.00000 0.25000 0.50000 1.00000
  Zr2 Zr 0.00000 0.75000 0.50000 1.00000
  Zr3 Zr 0.50000 0.00000 0.75000 1.00000
  Zr4 Zr 0.75000 0.50000 0.00000 1.00000
  Zr5 Zr 0.50000 0.00000 0.25000 1.00000
  Zr6 Zr 0.25000 0.50000 0.00000 1.00000
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