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CeAl2ZnH8

Alexandria ALEX

Alex-ID: agm007457545 · 空间群: Cm (#8)

基础信息

化学式
CeAl2ZnH8
Alex-ID
agm007457545
元素数
4
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
108.66
ų
晶胞参数 a
5.7744
Å
晶胞参数 b
5.7744
Å
晶胞参数 c
5.0851
Å
α 角
72.11
°
β 角
72.11
°
γ 角
42.75
°

组成

元素组成(原子分数)
组成信息
化学式
CeAl2ZnH8
Ce
1.00 · 8.3%
Al
2.00 · 16.7%
Zn
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1710
eV/atom
形成能
-0.1140
eV/atom
校正后总能量
-41.9887
eV
原始总能量
-41.9887
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0153
eV
费米能级态密度
4.4749
总磁矩
-0.4541
μB

其他信息

原型 ID

ABC2D8_1177_spg2

分解产物

Al3Zn4 AlH3 CeAlH6 Zn

计算时间

2024-02-09 08:16:37

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: agm007457545).

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 agm007457545
data_agm007457545
_cell_length_a     5.77441
_cell_length_b     5.77441
_cell_length_c     5.08511
_cell_angle_alpha  72.11024
_cell_angle_beta   72.11024
_cell_angle_gamma  42.75486
_cell_volume       108.66244
_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 0.50257 0.50257 0.51694 1.00000
  Al1 Al 0.69677 0.69677 0.84629 1.00000
  Al2 Al 0.25212 0.25212 0.27363 1.00000
  Zn1 Zn 0.00177 0.00177 0.01389 1.00000
  H1 H 0.07354 0.07354 0.32153 1.00000
  H2 H 0.28346 0.28346 0.91855 1.00000
  H3 H 0.86711 0.86711 0.71931 1.00000
  H4 H 0.70108 0.70108 0.18913 1.00000
  H5 H 0.92402 0.42871 0.57579 1.00000
  H6 H 0.13815 0.63062 0.27460 1.00000
  H7 H 0.42871 0.92402 0.57579 1.00000
  H8 H 0.63062 0.13815 0.27460 1.00000
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