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Ho2Zr5Np2

Alexandria ALEX

Alex-ID: agm009444792 · 空间群: C2/m (#12)

基础信息

化学式
Ho2Zr5Np2
Alex-ID
agm009444792
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
219.32
ų
晶胞参数 a
3.3696
Å
晶胞参数 b
8.8810
Å
晶胞参数 c
8.2636
Å
α 角
74.56
°
β 角
78.31
°
γ 角
67.85
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2Zr5Np2
Ho
2.00 · 22.2%
Zr
5.00 · 55.6%
Np
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1417
eV/atom
形成能
0.1417
eV/atom
校正后总能量
-76.5039
eV
原始总能量
-76.5039
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0117
eV
费米能级态密度
13.9636
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_979_spg2

分解产物

Ho Zr Np

计算时间

2024-03-19 20:28:39

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: agm009444792).

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 agm009444792
data_agm009444792
_cell_length_a     3.36960
_cell_length_b     8.88095
_cell_length_c     8.26356
_cell_angle_alpha  74.56066
_cell_angle_beta   78.30659
_cell_angle_gamma  67.85340
_cell_volume       219.32422
_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 0.78597 0.64124 0.14920 1.00000
  Ho2 Ho 0.21403 0.35876 0.85080 1.00000
  Zr1 Zr 0.90782 0.33761 0.50766 1.00000
  Zr2 Zr 0.09218 0.66239 0.49234 1.00000
  Zr3 Zr 0.38107 0.72382 0.79488 1.00000
  Zr4 Zr 0.61893 0.27618 0.20512 1.00000
  Zr5 Zr 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.67941 0.02077 0.60057 1.00000
  Np2 Np 0.32059 0.97923 0.39943 1.00000
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