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CeY2N3

Alexandria ALEX

Alex-ID: agm005644203 · 空间群: P-3m1 (#164)

基础信息

化学式
CeY2N3
Alex-ID
agm005644203
元素数
3
位点数
12
空间群
P-3m1 (#164)
晶系
trigonal
体积
183.37
ų
晶胞参数 a
3.5099
Å
晶胞参数 b
9.2818
Å
晶胞参数 c
6.0797
Å
α 角
109.10
°
β 角
90.00
°
γ 角
100.90
°

组成

元素组成(原子分数)
组成信息
化学式
CeY2N3
Ce
2.00 · 16.7%
Y
4.00 · 33.3%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0101
eV/atom
形成能
-1.8113
eV/atom
校正后总能量
-107.1708
eV
原始总能量
-107.1708
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0133
eV
费米能级态密度
5.0021
总磁矩
0.7232
μB

其他信息

原型 ID

AB2C3_663_spg1

分解产物

CeY5N6 CeN

计算时间

2023-08-23 23:07:42.695626

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: agm005644203).

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 agm005644203
data_agm005644203
_cell_length_a     3.50991
_cell_length_b     9.28180
_cell_length_c     6.07969
_cell_angle_alpha  109.10423
_cell_angle_beta   90.00000
_cell_angle_gamma  100.89881
_cell_volume       183.37254
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.16929 0.33858 0.33587 1.00000
  Y2 Y 0.83071 0.66142 0.66413 1.00000
  Y3 Y 0.33072 0.66144 0.16413 1.00000
  Y4 Y 0.66928 0.33856 0.83587 1.00000
  N1 N 0.91663 0.83327 0.08324 1.00000
  N2 N 0.08337 0.16673 0.91676 1.00000
  N3 N 0.75001 0.50001 0.25001 1.00000
  N4 N 0.24999 0.49999 0.74999 1.00000
  N5 N 0.41665 0.83330 0.58329 1.00000
  N6 N 0.58335 0.16670 0.41671 1.00000
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