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CeH4Pd

Alexandria ALEX

Alex-ID: agm005772030 · 空间群: Immm (#71)

基础信息

化学式
CeH4Pd
Alex-ID
agm005772030
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
62.76
ų
晶胞参数 a
4.0130
Å
晶胞参数 b
4.5324
Å
晶胞参数 c
4.5325
Å
α 角
63.05
°
β 角
63.68
°
γ 角
63.68
°

组成

元素组成(原子分数)
组成信息
化学式
CeH4Pd
Ce
1.00 · 16.7%
H
4.00 · 66.7%
Pd
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0748
eV/atom
形成能
-0.4312
eV/atom
校正后总能量
-26.6726
eV
原始总能量
-26.6726
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
7.4062
总磁矩
0.8652
μB

其他信息

原型 ID

ABC4_1697_spg71

分解产物

CeH4Pd

计算时间

2023-07-10 00:26:07.889061

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: agm005772030).

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 agm005772030
data_agm005772030
_cell_length_a     4.01299
_cell_length_b     4.53243
_cell_length_c     4.53247
_cell_angle_alpha  63.04592
_cell_angle_beta   63.67781
_cell_angle_gamma  63.67823
_cell_volume       62.75960
_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 0.00188 0.50271 0.49870 1.00000
  H1 H 0.67373 0.10112 0.55567 1.00000
  H2 H 0.32999 0.90431 0.44173 1.00000
  H3 H 0.32997 0.44575 0.90029 1.00000
  H4 H 0.67373 0.55968 0.09711 1.00000
  Pd1 Pd 0.50188 0.00271 0.99870 1.00000
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