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HoThNi

Alexandria ALEX

Alex-ID: agm005651983 · 空间群: Fdd2 (#43)

基础信息

化学式
HoThNi
Alex-ID
agm005651983
元素数
3
位点数
12
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
324.41
ų
晶胞参数 a
5.3842
Å
晶胞参数 b
6.3516
Å
晶胞参数 c
10.8139
Å
α 角
83.94
°
β 角
75.58
°
γ 角
64.92
°

组成

元素组成(原子分数)
组成信息
化学式
HoThNi
Ho
4.00 · 33.3%
Th
4.00 · 33.3%
Ni
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.3166
eV/atom
形成能
-0.0001
eV/atom
校正后总能量
-71.1404
eV
原始总能量
-71.1404
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0472
eV
费米能级态密度
13.7996
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_10834_spg43

分解产物

HoThNi2 Th7Ni3 Ho3Ni

计算时间

2023-06-18 00:27:55.591148

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: agm005651983).

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 agm005651983
data_agm005651983
_cell_length_a     5.38425
_cell_length_b     6.35163
_cell_length_c     10.81393
_cell_angle_alpha  83.94305
_cell_angle_beta   75.58462
_cell_angle_gamma  64.92222
_cell_volume       324.41495
_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
  Ho1 Ho 0.10995 0.78736 0.56752 1.00000
  Ho2 Ho 0.64731 0.71264 0.06752 1.00000
  Ho3 Ho 0.46482 0.21264 0.43248 1.00000
  Ho4 Ho 0.42746 0.28736 0.93248 1.00000
  Th1 Th 0.23858 0.86632 0.84829 1.00000
  Th2 Th 0.85489 0.63368 0.34829 1.00000
  Th3 Th 0.95318 0.13368 0.15171 1.00000
  Th4 Th 0.83687 0.36632 0.65171 1.00000
  Ni1 Ni 0.56015 0.84296 0.60176 1.00000
  Ni2 Ni 0.15312 0.65704 0.10176 1.00000
  Ni3 Ni 0.00488 0.15704 0.39824 1.00000
  Ni4 Ni 0.91191 0.34296 0.89824 1.00000
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