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H2IrF6

Alexandria ALEX

Alex-ID: agm005759211 · 空间群: P2_1/c (#14)

基础信息

化学式
H2IrF6
Alex-ID
agm005759211
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
232.89
ų
晶胞参数 a
4.6464
Å
晶胞参数 b
5.4165
Å
晶胞参数 c
9.2802
Å
α 角
90.00
°
β 角
94.32
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
H2IrF6
H
4.00 · 22.2%
Ir
2.00 · 11.1%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0167
eV/atom
形成能
-1.7759
eV/atom
校正后总能量
-79.6935
eV
原始总能量
-79.6935
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0096
eV
费米能级态密度
13.7898
总磁矩
2.0029
μB

其他信息

原型 ID

AB2C6_1213_spg14

分解产物

IrF4 HF

计算时间

2023-07-07 08:14:25.544059

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: agm005759211).

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 agm005759211
data_agm005759211
_cell_length_a     4.64642
_cell_length_b     5.41646
_cell_length_c     9.28016
_cell_angle_alpha  90.00001
_cell_angle_beta   94.32153
_cell_angle_gamma  90.00000
_cell_volume       232.89106
_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 0.98293 0.72931 0.92207 1.00000
  H2 H 0.51707 0.22931 0.57793 1.00000
  H3 H 0.48293 0.77069 0.42207 1.00000
  H4 H 0.01707 0.27069 0.07793 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  F1 F 0.25506 0.81203 0.37284 1.00000
  F2 F 0.28986 0.27455 0.52238 1.00000
  F3 F 0.31151 0.33763 0.83556 1.00000
  F4 F 0.18849 0.83763 0.66444 1.00000
  F5 F 0.21014 0.77455 0.97762 1.00000
  F6 F 0.24494 0.31203 0.12716 1.00000
  F7 F 0.74494 0.18797 0.62716 1.00000
  F8 F 0.71014 0.72545 0.47762 1.00000
  F9 F 0.68849 0.66237 0.16444 1.00000
  F10 F 0.81151 0.16237 0.33556 1.00000
  F11 F 0.78986 0.22545 0.02238 1.00000
  F12 F 0.75506 0.68797 0.87284 1.00000
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