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Nd3Ho(ErBi3)2

Alexandria ALEX

Alex-ID: agm033288288 · 空间群: C2/m (#12)

基础信息

化学式
Nd3Ho(ErBi3)2
Alex-ID
agm033288288
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
394.60
ų
晶胞参数 a
10.1213
Å
晶胞参数 b
10.1213
Å
晶胞参数 c
9.0598
Å
α 角
77.18
°
β 角
102.82
°
γ 角
154.11
°

组成

元素组成(原子分数)
组成信息
化学式
Nd3Ho(ErBi3)2
Nd
3.00 · 25.0%
Ho
1.00 · 8.3%
Er
2.00 · 16.7%
Bi
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0054
eV/atom
形成能
-0.8812
eV/atom
校正后总能量
-61.8821
eV
原始总能量
-61.8821
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
1.7390
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Ho3ErBi4 HoEr3Bi4 NdBi

计算时间

2024-12-11 03:02:37

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: agm033288288).

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 agm033288288
data_agm033288288
_cell_length_a     10.12127
_cell_length_b     10.12127
_cell_length_c     9.05980
_cell_angle_alpha  77.17812
_cell_angle_beta   102.82188
_cell_angle_gamma  154.10982
_cell_volume       394.60133
_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 0.00000 1.00000
  Nd2 Nd 0.16655 0.83345 0.33305 1.00000
  Nd3 Nd 0.83345 0.16655 0.66695 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.16672 0.83328 0.83311 1.00000
  Er2 Er 0.83328 0.16672 0.16689 1.00000
  Bi1 Bi 0.66448 0.33552 0.58934 1.00000
  Bi2 Bi 0.33088 0.66912 0.92299 1.00000
  Bi3 Bi 0.33552 0.66448 0.41066 1.00000
  Bi4 Bi 0.99746 0.00254 0.25534 1.00000
  Bi5 Bi 0.00254 0.99746 0.74466 1.00000
  Bi6 Bi 0.66912 0.33088 0.07701 1.00000
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