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Nd5HoBi6

Alexandria ALEX

Alex-ID: agm028092789 · 空间群: C2/m (#12)

基础信息

化学式
Nd5HoBi6
Alex-ID
agm028092789
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
409.05
ų
晶胞参数 a
10.2475
Å
晶胞参数 b
10.2475
Å
晶胞参数 c
9.1727
Å
α 角
77.05
°
β 角
102.95
°
γ 角
154.13
°

组成

元素组成(原子分数)
组成信息
化学式
Nd5HoBi6
Nd
5.00 · 41.7%
Ho
1.00 · 8.3%
Bi
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0025
eV/atom
形成能
-0.9262
eV/atom
校正后总能量
-62.8409
eV
原始总能量
-62.8409
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
1.6522
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_106_spg2

分解产物

HoBi NdBi

计算时间

2025-01-18 14:12:29

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: agm028092789).

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 agm028092789
data_agm028092789
_cell_length_a     10.24750
_cell_length_b     10.24750
_cell_length_c     9.17266
_cell_angle_alpha  77.04529
_cell_angle_beta   102.95471
_cell_angle_gamma  154.12806
_cell_volume       409.04707
_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
  Nd2 Nd 0.16800 0.83200 0.83377 1.00000
  Nd3 Nd 0.83200 0.16800 0.16623 1.00000
  Nd4 Nd 0.16583 0.83417 0.33247 1.00000
  Nd5 Nd 0.83417 0.16583 0.66753 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.66375 0.33625 0.08147 1.00000
  Bi2 Bi 0.33316 0.66684 0.41682 1.00000
  Bi3 Bi 0.33625 0.66375 0.91853 1.00000
  Bi4 Bi 0.00087 0.99913 0.75714 1.00000
  Bi5 Bi 0.99913 0.00087 0.24286 1.00000
  Bi6 Bi 0.66684 0.33316 0.58318 1.00000
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