导航

HEAS Data Platform · 材料科学计算数据库

CeH6Pd

Alexandria ALEX

Alex-ID: agm091102914 · 空间群: C2/m (#12)

基础信息

化学式
CeH6Pd
Alex-ID
agm091102914
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
67.68
ų
晶胞参数 a
4.6615
Å
晶胞参数 b
4.6615
Å
晶胞参数 c
5.2463
Å
α 角
55.21
°
β 角
124.79
°
γ 角
130.20
°

组成

元素组成(原子分数)
组成信息
化学式
CeH6Pd
Ce
1.00 · 12.5%
H
6.00 · 75.0%
Pd
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1566
eV/atom
形成能
-0.2228
eV/atom
校正后总能量
-32.3478
eV
原始总能量
-32.3478
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0045
eV
费米能级态密度
6.2708
总磁矩
1.1810
μB

其他信息

原型 ID

ABC6_4_spg166

分解产物

CeH4Pd H2

计算时间

2025-05-29 05:32:53

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: agm091102914).

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 agm091102914
data_agm091102914
_cell_length_a     4.66146
_cell_length_b     4.66146
_cell_length_c     5.24630
_cell_angle_alpha  55.21000
_cell_angle_beta   124.79000
_cell_angle_gamma  130.20428
_cell_volume       67.68296
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.70417 0.29583 0.10710 1.00000
  H2 H 0.29583 0.70417 0.89290 1.00000
  H3 H 0.19186 0.80814 0.91094 1.00000
  H4 H 0.80814 0.19186 0.08906 1.00000
  H5 H 0.83934 0.16066 0.58598 1.00000
  H6 H 0.16066 0.83934 0.41402 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
获取直接链接