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Ho2H7Ir

Alexandria ALEX

Alex-ID: agm006202913 · 空间群: R-3m (#166)

基础信息

化学式
Ho2H7Ir
Alex-ID
agm006202913
元素数
3
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
124.85
ų
晶胞参数 a
4.6409
Å
晶胞参数 b
4.6410
Å
晶胞参数 c
7.2073
Å
α 角
108.72
°
β 角
71.28
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2H7Ir
H
7.00 · 70.0%
Ir
1.00 · 10.0%
Ho
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2040
eV/atom
形成能
-0.4806
eV/atom
校正后总能量
-45.5021
eV
原始总能量
-45.5021
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
2.7431
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_484_spg166

分解产物

HoH3Ir HoH3 HoH6Ir

计算时间

2023-11-19 20:59:08

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: agm006202913).

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 agm006202913
data_agm006202913
_cell_length_a     4.64095
_cell_length_b     4.64102
_cell_length_c     7.20735
_cell_angle_alpha  108.71654
_cell_angle_beta   71.27604
_cell_angle_gamma  120.01299
_cell_volume       124.85132
_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
  H1 H 0.09645 0.75580 0.15094 1.00000
  H2 H 0.85002 0.95570 0.84271 1.00000
  H3 H 0.37338 0.47906 0.84274 1.00000
  H4 H 0.09667 0.23227 0.15060 1.00000
  H5 H 0.47321 0.85555 0.49680 1.00000
  H6 H 0.57311 0.23245 0.15090 1.00000
  H7 H 0.84982 0.47923 0.84302 1.00000
  Ir1 Ir 0.97326 0.35581 0.99683 1.00000
  Ho1 Ho 0.37284 0.95623 0.79773 1.00000
  Ho2 Ho 0.57364 0.75529 0.19590 1.00000
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