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Ce2Dy3Se4

Alexandria ALEX

Alex-ID: agm005688932 · 空间群: Immm (#71)

基础信息

化学式
Ce2Dy3Se4
Alex-ID
agm005688932
元素数
3
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
237.90
ų
晶胞参数 a
3.9932
Å
晶胞参数 b
10.7983
Å
晶胞参数 c
13.5929
Å
α 角
24.43
°
β 角
81.55
°
γ 角
79.34
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Dy3Se4
Ce
2.00 · 22.2%
Dy
3.00 · 33.3%
Se
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.1068
eV/atom
形成能
-1.4911
eV/atom
校正后总能量
-53.0613
eV
原始总能量
-53.0613
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
14.2647
总磁矩
2.6503
μB

其他信息

原型 ID

A2B3C4_1089_spg71

分解产物

CeDySe2 Dy

计算时间

2023-06-30 21:29:16.382192

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: agm005688932).

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 agm005688932
data_agm005688932
_cell_length_a     3.99323
_cell_length_b     10.79825
_cell_length_c     13.59294
_cell_angle_alpha  24.42970
_cell_angle_beta   81.55348
_cell_angle_gamma  79.34459
_cell_volume       237.89604
_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 0.58987 0.23011 0.59014 1.00000
  Ce2 Ce 0.41013 0.76989 0.40986 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.19987 0.39997 0.20029 1.00000
  Dy3 Dy 0.80013 0.60003 0.79971 1.00000
  Se1 Se 0.80141 0.09608 0.30111 1.00000
  Se2 Se 0.19859 0.90392 0.69889 1.00000
  Se3 Se 0.39937 0.30214 0.89911 1.00000
  Se4 Se 0.60063 0.69786 0.10089 1.00000
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