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IrS2O8F

Alexandria ALEX

Alex-ID: agm004884448 · 空间群: C2/m (#12)

基础信息

化学式
IrS2O8F
Alex-ID
agm004884448
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
157.94
ų
晶胞参数 a
4.8434
Å
晶胞参数 b
4.8434
Å
晶胞参数 c
7.5450
Å
α 角
82.23
°
β 角
82.23
°
γ 角
64.69
°

组成

元素组成(原子分数)
组成信息
化学式
IrS2O8F
Ir
1.00 · 8.3%
S
2.00 · 16.7%
O
8.00 · 66.7%
F
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.2133
eV/atom
形成能
-1.4383
eV/atom
校正后总能量
-75.4623
eV
原始总能量
-68.5170
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
6.5465
总磁矩
0.6838
μB

其他信息

原型 ID

ABC2D8_326_spg12

分解产物

SO5 SO3 S2O5F2 IrO2

计算时间

2023-01-03 00:19:34.658601

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: agm004884448).

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 agm004884448
data_agm004884448
_cell_length_a     4.84342
_cell_length_b     4.84342
_cell_length_c     7.54499
_cell_angle_alpha  82.23418
_cell_angle_beta   82.23418
_cell_angle_gamma  64.68765
_cell_volume       157.94262
_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
  S1 S 0.61875 0.61875 0.20811 1.00000
  S2 S 0.38125 0.38125 0.79189 1.00000
  O1 O 0.72657 0.26473 0.81115 1.00000
  O2 O 0.74906 0.74906 0.03953 1.00000
  O3 O 0.67535 0.67535 0.37564 1.00000
  O4 O 0.32465 0.32465 0.62436 1.00000
  O5 O 0.25094 0.25094 0.96047 1.00000
  O6 O 0.26473 0.72657 0.81115 1.00000
  O7 O 0.73527 0.27343 0.18885 1.00000
  O8 O 0.27343 0.73527 0.18885 1.00000
  F1 F 0.00000 0.00000 0.50000 1.00000
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