导航

HEAS Data Platform · 材料科学计算数据库

CeNd2Se3

Alexandria ALEX

Alex-ID: agm032850102 · 空间群: I4/mmm (#139)

基础信息

化学式
CeNd2Se3
Alex-ID
agm032850102
元素数
3
位点数
6
空间群
I4/mmm (#139)
晶系
tetragonal
体积
159.71
ų
晶胞参数 a
9.4334
Å
晶胞参数 b
9.4334
Å
晶胞参数 c
9.4334
Å
α 角
154.12
°
β 角
154.12
°
γ 角
36.92
°

组成

元素组成(原子分数)
组成信息
化学式
CeNd2Se3
Ce
1.00 · 16.7%
Nd
2.00 · 33.3%
Se
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0052
eV/atom
形成能
-1.8305
eV/atom
校正后总能量
-36.9334
eV
原始总能量
-36.9334
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
7.9866
总磁矩
1.1580
μB

其他信息

原型 ID

AB2C3_103_spg139

分解产物

CeNdSe2 CeNd4Se5

计算时间

2024-12-20 12:18:27

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: agm032850102).

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 agm032850102
data_agm032850102
_cell_length_a     9.43335
_cell_length_b     9.43335
_cell_length_c     9.43335
_cell_angle_alpha  154.12025
_cell_angle_beta   154.12025
_cell_angle_gamma  36.92485
_cell_volume       159.70879
_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 0.50000 0.00000 1.00000
  Nd1 Nd 0.16732 0.16732 0.00000 1.00000
  Nd2 Nd 0.83268 0.83268 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.33419 0.33419 0.00000 1.00000
  Se3 Se 0.66581 0.66581 0.00000 1.00000
获取直接链接