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Nd2Ho5Er2

Alexandria ALEX

Alex-ID: agm009124671 · 空间群: C2/m (#12)

基础信息

化学式
Nd2Ho5Er2
Alex-ID
agm009124671
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
286.23
ų
晶胞参数 a
9.4781
Å
晶胞参数 b
9.4781
Å
晶胞参数 c
8.8276
Å
α 角
76.49
°
β 角
103.51
°
γ 角
158.18
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2Ho5Er2
Nd
2.00 · 22.2%
Ho
5.00 · 55.6%
Er
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0006
eV/atom
形成能
-0.0039
eV/atom
校正后总能量
-41.5984
eV
原始总能量
-41.5984
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
11.1355
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_220_spg12

分解产物

Nd3(Ho2Er)2 HoEr5 Nd2Ho7

计算时间

2024-12-11 02:59:49

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: agm009124671).

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 agm009124671
data_agm009124671
_cell_length_a     9.47806
_cell_length_b     9.47806
_cell_length_c     8.82759
_cell_angle_alpha  76.49110
_cell_angle_beta   103.50890
_cell_angle_gamma  158.18497
_cell_volume       286.23285
_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 0.33428 0.66572 0.99959 1.00000
  Nd2 Nd 0.66572 0.33428 0.00041 1.00000
  Ho1 Ho 0.40784 0.59216 0.66417 1.00000
  Ho2 Ho 0.59216 0.40784 0.33583 1.00000
  Ho3 Ho 0.25971 0.74029 0.33651 1.00000
  Ho4 Ho 0.74029 0.25971 0.66349 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.92695 0.07305 0.33638 1.00000
  Er2 Er 0.07305 0.92695 0.66362 1.00000
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