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IrF6

Alexandria ALEX

Alex-ID: agm071002841 · 空间群: P-1 (#2)

基础信息

化学式
IrF6
Alex-ID
agm071002841
元素数
2
位点数
7
空间群
P-1 (#2)
晶系
triclinic
体积
93.11
ų
晶胞参数 a
4.5985
Å
晶胞参数 b
4.6097
Å
晶胞参数 c
5.2074
Å
α 角
63.11
°
β 角
71.21
°
γ 角
79.38
°

组成

元素组成(原子分数)
组成信息
化学式
IrF6
Ir
1.00 · 14.3%
F
6.00 · 85.7%

能量与稳定性

凸包上方能量
0.0501
eV/atom
形成能
-1.7942
eV/atom
校正后总能量
-29.9435
eV
原始总能量
-29.9435
eV

电子结构

间接带隙
0.6126
eV
直接带隙
0.6559
eV
费米能级态密度
-0.2423
总磁矩
-3.0001
μB

其他信息

原型 ID

AB6_59_spg12

分解产物

IrF6

计算时间

2024-08-26 00:45:53.273755

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: agm071002841).

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 agm071002841
data_agm071002841
_cell_length_a     4.59853
_cell_length_b     4.60971
_cell_length_c     5.20737
_cell_angle_alpha  63.11372
_cell_angle_beta   71.21353
_cell_angle_gamma  79.38144
_cell_volume       93.11059
_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
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  F1 F 0.23681 0.31304 0.65036 1.00000
  F2 F 0.76319 0.68696 0.34964 1.00000
  F3 F 0.26307 0.67216 0.92077 1.00000
  F4 F 0.73693 0.32784 0.07923 1.00000
  F5 F 0.23484 0.00801 0.23105 1.00000
  F6 F 0.76516 0.99199 0.76895 1.00000
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