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AcZnH5

Alexandria ALEX

Alex-ID: agm007354934 · 空间群: C2/c (#15)

基础信息

化学式
AcZnH5
Alex-ID
agm007354934
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
145.86
ų
晶胞参数 a
6.9074
Å
晶胞参数 b
6.9074
Å
晶胞参数 c
4.9896
Å
α 角
89.00
°
β 角
89.00
°
γ 角
142.15
°

组成

元素组成(原子分数)
组成信息
化学式
AcZnH5
Ac
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
0.0409
eV/atom
形成能
-0.3502
eV/atom
校正后总能量
-48.0729
eV
原始总能量
-48.0729
eV

电子结构

间接带隙
1.7706
eV
直接带隙
2.3137
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_595_spg2

分解产物

ZnH2 AcH3

计算时间

2024-02-08 08:08:33

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: agm007354934).

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 agm007354934
data_agm007354934
_cell_length_a     6.90740
_cell_length_b     6.90740
_cell_length_c     4.98958
_cell_angle_alpha  88.99933
_cell_angle_beta   88.99933
_cell_angle_gamma  142.15050
_cell_volume       145.86162
_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
  Ac1 Ac 0.65343 0.34657 0.75000 1.00000
  Ac2 Ac 0.34657 0.65343 0.25000 1.00000
  Zn1 Zn 0.92359 0.07641 0.75000 1.00000
  Zn2 Zn 0.07641 0.92359 0.25000 1.00000
  H1 H 0.69115 0.72186 0.88014 1.00000
  H2 H 0.85274 0.17710 0.00534 1.00000
  H3 H 0.70247 0.29753 0.25000 1.00000
  H4 H 0.82290 0.14726 0.49466 1.00000
  H5 H 0.72186 0.69115 0.38014 1.00000
  H6 H 0.27814 0.30885 0.61986 1.00000
  H7 H 0.17710 0.85274 0.50534 1.00000
  H8 H 0.29753 0.70247 0.75000 1.00000
  H9 H 0.14726 0.82290 0.99466 1.00000
  H10 H 0.30885 0.27814 0.11986 1.00000
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