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Nd(HoCo2)2

Alexandria ALEX

Alex-ID: agm012162145 · 空间群: Immm (#71)

基础信息

化学式
Nd(HoCo2)2
Alex-ID
agm012162145
元素数
3
位点数
7
空间群
Immm (#71)
晶系
orthorhombic
体积
133.92
ų
晶胞参数 a
8.7903
Å
晶胞参数 b
8.7903
Å
晶胞参数 c
4.1065
Å
α 角
76.48
°
β 角
103.52
°
γ 角
154.23
°

组成

元素组成(原子分数)
组成信息
化学式
Nd(HoCo2)2
Nd
1.00 · 14.3%
Ho
2.00 · 28.6%
Co
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0224
eV/atom
形成能
-0.1612
eV/atom
校正后总能量
-43.5526
eV
原始总能量
-43.5526
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
5.8236
总磁矩
2.1883
μB

其他信息

原型 ID

AB2C4_593_spg12

分解产物

HoCo2 Nd5Co2 HoCo

计算时间

2025-05-01 18:45:54

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: agm012162145).

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 agm012162145
data_agm012162145
_cell_length_a     8.79025
_cell_length_b     8.79025
_cell_length_c     4.10651
_cell_angle_alpha  76.47750
_cell_angle_beta   103.52250
_cell_angle_gamma  154.23156
_cell_volume       133.91608
_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 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.81220 0.18780 0.31216 1.00000
  Ho2 Ho 0.18780 0.81220 0.68784 1.00000
  Co1 Co 0.63724 0.36276 0.13736 1.00000
  Co2 Co 0.36276 0.63724 0.86264 1.00000
  Co3 Co 0.07018 0.92982 0.07024 1.00000
  Co4 Co 0.92982 0.07018 0.92976 1.00000
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