导航

HEAS Data Platform · 材料科学计算数据库

CeSm2DySe4

Alexandria ALEX

Alex-ID: agm004778418 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
CeSm2DySe4
Alex-ID
agm004778418
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
202.93
ų
晶胞参数 a
4.1283
Å
晶胞参数 b
7.2334
Å
晶胞参数 c
7.1918
Å
α 角
109.11
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CeSm2DySe4
Ce
1.00 · 12.5%
Sm
2.00 · 25.0%
Dy
1.00 · 12.5%
Se
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0090
eV/atom
形成能
-1.8002
eV/atom
校正后总能量
-48.3485
eV
原始总能量
-48.3485
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
8.7995
总磁矩
0.9449
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Ce2Dy3Se5 Sm4DySe5 CeSm4Se5

计算时间

2022-07-20 12:40:04.867833

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: agm004778418).

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 agm004778418
data_agm004778418
_cell_length_a     4.12828
_cell_length_b     7.23338
_cell_length_c     7.19178
_cell_angle_alpha  109.10695
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.92555
_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
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.24319 0.24438 1.00000
  Se2 Se 0.50000 0.75681 0.75562 1.00000
  Se3 Se 0.00000 0.24533 0.75153 1.00000
  Se4 Se 0.00000 0.75467 0.24847 1.00000
获取直接链接