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Nd5Ho5Er2

Alexandria ALEX

Alex-ID: agm005649263 · 空间群: C2/m (#12)

基础信息

化学式
Nd5Ho5Er2
Alex-ID
agm005649263
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
391.17
ų
晶胞参数 a
5.0679
Å
晶胞参数 b
10.7502
Å
晶胞参数 c
8.0270
Å
α 角
98.61
°
β 角
71.60
°
γ 角
76.37
°

组成

元素组成(原子分数)
组成信息
化学式
Nd5Ho5Er2
Nd
5.00 · 41.7%
Ho
5.00 · 41.7%
Er
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0255
eV/atom
形成能
0.0214
eV/atom
校正后总能量
-55.6236
eV
原始总能量
-55.6236
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
17.1734
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_18_spg12

分解产物

Nd3(Ho2Er)2 NdHo2 Nd

计算时间

2023-06-19 04:11:17.189268

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: agm005649263).

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 agm005649263
data_agm005649263
_cell_length_a     5.06790
_cell_length_b     10.75016
_cell_length_c     8.02695
_cell_angle_alpha  98.61109
_cell_angle_beta   71.59814
_cell_angle_gamma  76.36636
_cell_volume       391.16633
_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 0.66620 0.25194 0.41565 1.00000
  Nd2 Nd 0.99818 0.25114 0.75249 1.00000
  Nd3 Nd 0.00182 0.74886 0.24751 1.00000
  Nd4 Nd 0.33380 0.74806 0.58435 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.66822 0.74718 0.91638 1.00000
  Ho3 Ho 0.33290 0.00018 0.33402 1.00000
  Ho4 Ho 0.66710 0.99982 0.66598 1.00000
  Ho5 Ho 0.33178 0.25282 0.08362 1.00000
  Er1 Er 0.33235 0.50075 0.83456 1.00000
  Er2 Er 0.66765 0.49925 0.16544 1.00000
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