导航

HEAS Data Platform · 材料科学计算数据库

CeHN

Alexandria ALEX

Alex-ID: agm080765493 · 空间群: Fmm2 (#42)

Alexandria Database API

基础信息

化学式
CeHN
Alex-ID
agm080765493
元素数
3
位点数
12
空间群
Fmm2 (#42)
晶系
orthorhombic
体积
166.64
ų
晶胞参数 a
6.6933
Å
晶胞参数 b
6.6702
Å
晶胞参数 c
5.5517
Å
α 角
65.67
°
β 角
65.24
°
γ 角
49.09
°

组成

元素组成（原子分数）
组成信息
化学式
CeHN
Ce
4.00 · 33.3%
H
4.00 · 33.3%
N
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0270
eV/atom
形成能
-1.1911
eV/atom
校正后总能量
-82.7978
eV
原始总能量
-82.7978
eV

电子结构

间接带隙
1.3764
eV
直接带隙
1.3784
eV
费米能级态密度
-0.0014
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_14762_spg42

分解产物

CeHN

计算时间

2025-03-15 07:45:41

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: agm080765493).

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 agm080765493
data_agm080765493
_cell_length_a     6.69326
_cell_length_b     6.67016
_cell_length_c     5.55174
_cell_angle_alpha  65.66986
_cell_angle_beta   65.23607
_cell_angle_gamma  49.09407
_cell_volume       166.64178
_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 0.20017 0.69658 0.79983 1.00000
  Ce2 Ce 0.69658 0.20017 0.30342 1.00000
  Ce3 Ce 0.94366 0.49134 0.50866 1.00000
  Ce4 Ce 0.49134 0.94366 0.05634 1.00000
  H1 H 0.09088 0.09088 0.90912 1.00000
  H2 H 0.32357 0.32357 0.67643 1.00000
  H3 H 0.08193 0.08193 0.41807 1.00000
  H4 H 0.58193 0.58193 0.91807 1.00000
  N1 N 0.84404 0.84404 0.15596 1.00000
  N2 N 0.83151 0.83151 0.66849 1.00000
  N3 N 0.33151 0.33151 0.16849 1.00000
  N4 N 0.57592 0.57592 0.42408 1.00000
获取直接链接