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HoH6Ir

Alexandria ALEX

Alex-ID: agm079188436 · 空间群: Amm2 (#38)

基础信息

化学式
HoH6Ir
Alex-ID
agm079188436
元素数
3
位点数
8
空间群
Amm2 (#38)
晶系
orthorhombic
体积
80.35
ų
晶胞参数 a
3.4034
Å
晶胞参数 b
3.5467
Å
晶胞参数 c
6.8907
Å
α 角
104.97
°
β 角
89.76
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
HoH6Ir
Ho
1.00 · 12.5%
H
6.00 · 75.0%
Ir
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.3805
eV/atom
形成能
-0.2145
eV/atom
校正后总能量
-34.5943
eV
原始总能量
-34.5943
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3313
eV
费米能级态密度
1.2772
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_255_spg139

分解产物

HoH6Ir

计算时间

2025-06-26 20:17:52

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: agm079188436).

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 agm079188436
data_agm079188436
_cell_length_a     3.40341
_cell_length_b     3.54674
_cell_length_c     6.89071
_cell_angle_alpha  104.96874
_cell_angle_beta   89.75556
_cell_angle_gamma  90.00435
_cell_volume       80.35461
_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 0.71805 0.66811 0.36746 1.00000
  H1 H 0.22201 0.91744 0.86710 1.00000
  H2 H 0.59981 0.29144 0.61357 1.00000
  H3 H 0.83184 0.29149 0.61355 1.00000
  H4 H 0.72088 0.00541 0.04194 1.00000
  H5 H 0.22068 0.52190 0.07575 1.00000
  H6 H 0.21645 0.76481 0.56020 1.00000
  Ir1 Ir 0.22029 0.03938 0.11044 1.00000
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