导航

HEAS Data Platform · 材料科学计算数据库

Ce6H2N3O

Alexandria ALEX

Alex-ID: agm006746151 · 空间群: C2/m (#12)

基础信息

化学式
Ce6H2N3O
Alex-ID
agm006746151
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
189.80
ų
晶胞参数 a
6.1049
Å
晶胞参数 b
6.1049
Å
晶胞参数 c
6.2216
Å
α 角
80.55
°
β 角
80.55
°
γ 角
119.94
°

组成

元素组成(原子分数)
组成信息
化学式
Ce6H2N3O
Ce
6.00 · 50.0%
H
2.00 · 16.7%
N
3.00 · 25.0%
O
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0279
eV/atom
形成能
-1.5279
eV/atom
校正后总能量
-89.2332
eV
原始总能量
-88.5309
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
16.9397
总磁矩
0.2051
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

Ce4N3O Ce CeH2

计算时间

2024-04-07 02:10:05

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: agm006746151).

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 agm006746151
data_agm006746151
_cell_length_a     6.10490
_cell_length_b     6.10490
_cell_length_c     6.22159
_cell_angle_alpha  80.54675
_cell_angle_beta   80.54675
_cell_angle_gamma  119.94173
_cell_volume       189.79980
_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 0.58563 0.91275 0.26207 1.00000
  Ce2 Ce 0.75869 0.75869 0.74236 1.00000
  Ce3 Ce 0.41437 0.08725 0.73793 1.00000
  Ce4 Ce 0.91275 0.58563 0.26207 1.00000
  Ce5 Ce 0.24131 0.24131 0.25764 1.00000
  Ce6 Ce 0.08725 0.41437 0.73793 1.00000
  H1 H 0.66750 0.33250 0.00000 1.00000
  H2 H 0.33250 0.66750 0.00000 1.00000
  N1 N 0.83576 0.16424 0.50000 1.00000
  N2 N 0.16424 0.83576 0.50000 1.00000
  N3 N 0.50000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
获取直接链接