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LaZnH5

Alexandria ALEX

Alex-ID: agm007354572 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
LaZnH5
Alex-ID
agm007354572
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
132.18
ų
晶胞参数 a
6.6542
Å
晶胞参数 b
6.6542
Å
晶胞参数 c
4.8569
Å
α 角
90.85
°
β 角
90.85
°
γ 角
142.03
°

组成

元素组成（原子分数）
组成信息
化学式
LaZnH5
La
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
0.0665
eV/atom
形成能
-0.3444
eV/atom
校正后总能量
-49.6310
eV
原始总能量
-49.6310
eV

电子结构

间接带隙
1.5695
eV
直接带隙
1.9053
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_1745_spg63

分解产物

ZnH2 LaH3

计算时间

2024-02-08 21:00:53

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: agm007354572).

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 agm007354572
data_agm007354572
_cell_length_a     6.65416
_cell_length_b     6.65416
_cell_length_c     4.85689
_cell_angle_alpha  90.85440
_cell_angle_beta   90.85440
_cell_angle_gamma  142.02656
_cell_volume       132.18207
_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
  La1 La 0.34713 0.65287 0.25000 1.00000
  La2 La 0.65287 0.34713 0.75000 1.00000
  Zn1 Zn 0.07811 0.92189 0.25000 1.00000
  Zn2 Zn 0.92189 0.07811 0.75000 1.00000
  H1 H 0.72051 0.69776 0.09838 1.00000
  H2 H 0.17844 0.84055 0.98762 1.00000
  H3 H 0.30820 0.69180 0.75000 1.00000
  H4 H 0.15945 0.82156 0.51238 1.00000
  H5 H 0.69776 0.72051 0.59838 1.00000
  H6 H 0.30224 0.27949 0.40162 1.00000
  H7 H 0.84055 0.17844 0.48762 1.00000
  H8 H 0.69180 0.30820 0.25000 1.00000
  H9 H 0.82156 0.15945 0.01238 1.00000
  H10 H 0.27949 0.30224 0.90162 1.00000
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