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Ho5(IrBr)2

Alexandria ALEX

Alex-ID: agm009721097 · 空间群: Cmce (#64)

基础信息

化学式
Ho5(IrBr)2
Alex-ID
agm009721097
元素数
3
位点数
18
空间群
Cmce (#64)
晶系
orthorhombic
体积
479.91
ų
晶胞参数 a
8.8423
Å
晶胞参数 b
8.8423
Å
晶胞参数 c
7.7945
Å
α 角
90.00
°
β 角
90.00
°
γ 角
128.05
°

组成

元素组成(原子分数)
组成信息
化学式
Ho5(IrBr)2
Ho
10.00 · 55.6%
Ir
4.00 · 22.2%
Br
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1025
eV/atom
形成能
-0.9736
eV/atom
校正后总能量
-105.4460
eV
原始总能量
-105.4460
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
16.7934
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_59_spg64

分解产物

Ho5IrBr9 Ho7Ir3 Ho5Ir3

计算时间

2024-06-24 11:27:50.851518

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: agm009721097).

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 agm009721097
data_agm009721097
_cell_length_a     8.84226
_cell_length_b     8.84226
_cell_length_c     7.79450
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  128.04913
_cell_volume       479.90614
_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 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.26387 0.04536 0.15311 1.00000
  Ho4 Ho 0.95464 0.73613 0.84689 1.00000
  Ho5 Ho 0.45464 0.23613 0.65311 1.00000
  Ho6 Ho 0.76387 0.54536 0.34689 1.00000
  Ho7 Ho 0.73613 0.95464 0.84689 1.00000
  Ho8 Ho 0.04536 0.26387 0.15311 1.00000
  Ho9 Ho 0.54536 0.76387 0.34689 1.00000
  Ho10 Ho 0.23613 0.45464 0.65311 1.00000
  Ir1 Ir 0.35635 0.35635 0.35611 1.00000
  Ir2 Ir 0.64365 0.64365 0.64389 1.00000
  Ir3 Ir 0.14365 0.14365 0.85611 1.00000
  Ir4 Ir 0.85635 0.85635 0.14389 1.00000
  Br1 Br 0.72122 0.27878 0.00000 1.00000
  Br2 Br 0.22122 0.77878 0.50000 1.00000
  Br3 Br 0.27878 0.72122 0.00000 1.00000
  Br4 Br 0.77878 0.22122 0.50000 1.00000
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