导航

HEAS Data Platform · 材料科学计算数据库

PmZnH5

Alexandria ALEX

Alex-ID: agm007354674 · 空间群: C2/c (#15)

基础信息

化学式
PmZnH5
Alex-ID
agm007354674
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
150.93
ų
晶胞参数 a
8.5928
Å
晶胞参数 b
8.5928
Å
晶胞参数 c
4.8428
Å
α 角
89.18
°
β 角
89.18
°
γ 角
154.98
°

组成

元素组成(原子分数)
组成信息
化学式
PmZnH5
Pm
2.00 · 14.3%
Zn
2.00 · 14.3%
H
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.1305
eV/atom
形成能
-0.2714
eV/atom
校正后总能量
-48.2540
eV
原始总能量
-48.2540
eV

电子结构

间接带隙
0.5583
eV
直接带隙
0.8118
eV
费米能级态密度
-0.0165
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_618_spg63

分解产物

ZnH2 PmH3

计算时间

2024-02-08 02:40:16

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: agm007354674).

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 agm007354674
data_agm007354674
_cell_length_a     8.59282
_cell_length_b     8.59282
_cell_length_c     4.84284
_cell_angle_alpha  89.18333
_cell_angle_beta   89.18333
_cell_angle_gamma  154.97592
_cell_volume       150.92785
_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
  Pm1 Pm 0.32751 0.67249 0.75000 1.00000
  Pm2 Pm 0.67249 0.32751 0.25000 1.00000
  Zn1 Zn 0.11541 0.88459 0.75000 1.00000
  Zn2 Zn 0.88459 0.11541 0.25000 1.00000
  H1 H 0.03342 0.18073 0.95259 1.00000
  H2 H 0.22477 0.80098 0.00373 1.00000
  H3 H 0.35312 0.64688 0.25000 1.00000
  H4 H 0.19902 0.77523 0.49627 1.00000
  H5 H 0.18073 0.03342 0.45259 1.00000
  H6 H 0.81927 0.96658 0.54741 1.00000
  H7 H 0.80098 0.22477 0.50373 1.00000
  H8 H 0.64688 0.35312 0.75000 1.00000
  H9 H 0.77523 0.19902 0.99627 1.00000
  H10 H 0.96658 0.81927 0.04741 1.00000
获取直接链接