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CeZnH6

Alexandria ALEX

Alex-ID: agm076207004 · 空间群: P1 (#1)

基础信息

化学式
CeZnH6
Alex-ID
agm076207004
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
71.30
ų
晶胞参数 a
4.1710
Å
晶胞参数 b
4.7246
Å
晶胞参数 c
4.6221
Å
α 角
108.61
°
β 角
94.57
°
γ 角
120.23
°

组成

元素组成(原子分数)
组成信息
化学式
CeZnH6
Ce
1.00 · 12.5%
Zn
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1448
eV/atom
形成能
-0.1777
eV/atom
校正后总能量
-28.0720
eV
原始总能量
-28.0720
eV

电子结构

间接带隙
0.2297
eV
直接带隙
0.2297
eV
费米能级态密度
-0.4178
总磁矩
0.1654
μB

其他信息

原型 ID

ABC6_4_spg166

分解产物

ZnH2 CeH3 H2

计算时间

2025-06-26 06:54:08

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: agm076207004).

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 agm076207004
data_agm076207004
_cell_length_a     4.17098
_cell_length_b     4.72460
_cell_length_c     4.62211
_cell_angle_alpha  108.61067
_cell_angle_beta   94.56932
_cell_angle_gamma  120.23109
_cell_volume       71.29649
_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
  Ce1 Ce 0.39589 0.16690 0.58935 1.00000
  Zn1 Zn 0.83024 0.96410 0.98449 1.00000
  H1 H 0.37903 0.69226 0.71134 1.00000
  H2 H 0.35535 0.16474 0.08253 1.00000
  H3 H 0.79408 0.62359 0.07440 1.00000
  H4 H 0.97712 0.28227 0.82799 1.00000
  H5 H 0.89210 0.68960 0.60397 1.00000
  H6 H 0.87619 0.16654 0.37592 1.00000
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