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Nd3Y5Er4

Alexandria ALEX

Alex-ID: agm005694036 · 空间群: P-1 (#2)

基础信息

化学式
Nd3Y5Er4
Alex-ID
agm005694036
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
387.98
ų
晶胞参数 a
7.1538
Å
晶胞参数 b
11.3127
Å
晶胞参数 c
12.8909
Å
α 角
151.29
°
β 角
56.38
°
γ 角
129.27
°

组成

元素组成(原子分数)
组成信息
化学式
Nd3Y5Er4
Nd
3.00 · 25.0%
Y
5.00 · 41.7%
Er
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0290
eV/atom
形成能
0.0213
eV/atom
校正后总能量
-64.6287
eV
原始总能量
-64.6287
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0168
eV
费米能级态密度
16.2982
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C5_119_spg2

分解产物

NdY2 NdYEr YEr5

计算时间

2023-06-29 17:41:15.484473

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: agm005694036).

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 agm005694036
data_agm005694036
_cell_length_a     7.15380
_cell_length_b     11.31266
_cell_length_c     12.89095
_cell_angle_alpha  151.29140
_cell_angle_beta   56.38237
_cell_angle_gamma  129.26558
_cell_volume       387.98058
_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 0.58609 0.16849 0.33444 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.41391 0.83151 0.66556 1.00000
  Y1 Y 0.33406 0.66731 0.83326 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.74854 0.50146 0.00130 1.00000
  Y4 Y 0.25146 0.49854 0.99870 1.00000
  Y5 Y 0.66594 0.33269 0.16674 1.00000
  Er1 Er 0.91849 0.83456 0.66805 1.00000
  Er2 Er 0.83507 0.66916 0.83441 1.00000
  Er3 Er 0.16493 0.33084 0.16559 1.00000
  Er4 Er 0.08151 0.16544 0.33195 1.00000
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