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Ce2Nd3Se4

Alexandria ALEX

Alex-ID: agm005688795 · 空间群: C2/m (#12)

基础信息

化学式
Ce2Nd3Se4
Alex-ID
agm005688795
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
258.31
ų
晶胞参数 a
4.1712
Å
晶胞参数 b
7.2532
Å
晶胞参数 c
9.3544
Å
α 角
74.89
°
β 角
77.12
°
γ 角
73.29
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Nd3Se4
Ce
2.00 · 22.2%
Nd
3.00 · 33.3%
Se
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0954
eV/atom
形成能
-1.5378
eV/atom
校正后总能量
-53.9873
eV
原始总能量
-53.9873
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
16.1133
总磁矩
2.5124
μB

其他信息

原型 ID

A2B3C4_761_spg12

分解产物

CeNdSe2 CeNd4Se5 Ce

计算时间

2023-06-28 06:40:51.328131

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: agm005688795).

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 agm005688795
data_agm005688795
_cell_length_a     4.17116
_cell_length_b     7.25320
_cell_length_c     9.35441
_cell_angle_alpha  74.89060
_cell_angle_beta   77.11754
_cell_angle_gamma  73.28930
_cell_volume       258.31452
_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 0.59589 0.21192 0.59631 1.00000
  Ce2 Ce 0.40411 0.78808 0.40369 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.20440 0.38966 0.20154 1.00000
  Nd3 Nd 0.79560 0.61034 0.79846 1.00000
  Se1 Se 0.80356 0.08694 0.30594 1.00000
  Se2 Se 0.19644 0.91306 0.69406 1.00000
  Se3 Se 0.39861 0.30445 0.89833 1.00000
  Se4 Se 0.60139 0.69555 0.10167 1.00000
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