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NdEr4Se5

Alexandria ALEX

Alex-ID: agm015971099 · 空间群: C2/m (#12)

基础信息

化学式
NdEr4Se5
Alex-ID
agm015971099
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
239.31
ų
晶胞参数 a
7.0911
Å
晶胞参数 b
7.0911
Å
晶胞参数 c
10.0562
Å
α 角
61.44
°
β 角
118.56
°
γ 角
146.91
°

组成

元素组成(原子分数)
组成信息
化学式
NdEr4Se5
Nd
1.00 · 10.0%
Er
4.00 · 40.0%
Se
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0070
eV/atom
形成能
-1.7236
eV/atom
校正后总能量
-57.7127
eV
原始总能量
-57.7127
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.7986
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_1052_spg12

分解产物

Nd2Er3Se5 ErSe

计算时间

2025-02-12 22:57:02

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: agm015971099).

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 agm015971099
data_agm015971099
_cell_length_a     7.09111
_cell_length_b     7.09111
_cell_length_c     10.05623
_cell_angle_alpha  61.44359
_cell_angle_beta   118.55641
_cell_angle_gamma  146.90715
_cell_volume       239.31428
_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
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.40349 0.59651 0.10678 1.00000
  Er2 Er 0.79370 0.20630 0.69969 1.00000
  Er3 Er 0.20630 0.79370 0.30031 1.00000
  Er4 Er 0.59651 0.40349 0.89322 1.00000
  Se1 Se 0.79489 0.20511 0.18848 1.00000
  Se2 Se 0.20511 0.79489 0.81152 1.00000
  Se3 Se 0.60719 0.39281 0.39405 1.00000
  Se4 Se 0.00000 0.00000 0.00000 1.00000
  Se5 Se 0.39281 0.60719 0.60595 1.00000
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