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CeIN

Alexandria ALEX

Alex-ID: agm002164591 · 空间群: R-3m (#166)

基础信息

化学式
CeIN
Alex-ID
agm002164591
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
158.21
ų
晶胞参数 a
4.0010
Å
晶胞参数 b
4.0010
Å
晶胞参数 c
11.6436
Å
α 角
80.11
°
β 角
80.11
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeIN
I
2.00 · 33.3%
Ce
2.00 · 33.3%
N
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0810
eV/atom
形成能
-1.5938
eV/atom
校正后总能量
-40.4358
eV
原始总能量
-40.4358
eV

电子结构

间接带隙
0.9983
eV
直接带隙
1.0301
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_38_spg166

分解产物

CeIN

计算时间

2018-05-25 12:10:10

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: agm002164591).

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 agm002164591
data_agm002164591
_cell_length_a     4.00095
_cell_length_b     4.00096
_cell_length_c     11.64357
_cell_angle_alpha  80.10767
_cell_angle_beta   80.10696
_cell_angle_gamma  60.00009
_cell_volume       158.20739
_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
  I1 I 0.39231 0.39234 0.82303 1.00000
  I2 I 0.60769 0.60766 0.17697 1.00000
  Ce1 Ce 0.79241 0.79242 0.62276 1.00000
  Ce2 Ce 0.20759 0.20758 0.37724 1.00000
  N1 N 0.14136 0.14136 0.57592 1.00000
  N2 N 0.85864 0.85864 0.42408 1.00000
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