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NdEr4Al

Alexandria ALEX

Alex-ID: agm003750331 · 空间群: Cmc2_1 (#36)

基础信息

化学式
NdEr4Al
Alex-ID
agm003750331
元素数
3
位点数
12
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
347.67
ų
晶胞参数 a
5.3112
Å
晶胞参数 b
10.9050
Å
晶胞参数 c
6.5639
Å
α 角
90.00
°
β 角
113.86
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NdEr4Al
Nd
2.00 · 16.7%
Er
8.00 · 66.7%
Al
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0665
eV/atom
形成能
-0.0843
eV/atom
校正后总能量
-54.5506
eV
原始总能量
-54.5506
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0280
eV
费米能级态密度
11.7885
总磁矩
0.0001
μB

其他信息

原型 ID

ABC4_1189_spg36

分解产物

Er2Al NdEr2

计算时间

2022-04-18 07:07:42.716906

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: agm003750331).

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 agm003750331
data_agm003750331
_cell_length_a     5.31118
_cell_length_b     10.90500
_cell_length_c     6.56393
_cell_angle_alpha  90.00000
_cell_angle_beta   113.86438
_cell_angle_gamma  90.00000
_cell_volume       347.66950
_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 0.68236 0.73226 0.36472 1.00000
  Nd2 Nd 0.31764 0.23226 0.63528 1.00000
  Er1 Er 0.00371 0.20121 0.00743 1.00000
  Er2 Er 0.99629 0.70121 0.99257 1.00000
  Er3 Er 0.47283 0.94204 0.94566 1.00000
  Er4 Er 0.52717 0.44204 0.05434 1.00000
  Er5 Er 0.81901 0.44576 0.63801 1.00000
  Er6 Er 0.18099 0.94576 0.36199 1.00000
  Er7 Er 0.67863 0.15818 0.35726 1.00000
  Er8 Er 0.32137 0.65818 0.64274 1.00000
  Al1 Al 0.85226 0.95396 0.70452 1.00000
  Al2 Al 0.14774 0.45396 0.29548 1.00000
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