导航

HEAS Data Platform · 材料科学计算数据库

Ag2IOF

Alexandria ALEX

Alex-ID: agm005506969 · 空间群: Pmn2_1 (#31)

基础信息

化学式
Ag2IOF
Alex-ID
agm005506969
元素数
4
位点数
10
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
192.76
ų
晶胞参数 a
10.4875
Å
晶胞参数 b
4.6567
Å
晶胞参数 c
3.9470
Å
α 角
90.03
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ag2IOF
Ag
4.00 · 40.0%
I
2.00 · 20.0%
O
2.00 · 20.0%
F
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1494
eV/atom
形成能
-0.6392
eV/atom
校正后总能量
-33.6551
eV
原始总能量
-32.2505
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1271
eV
费米能级态密度
1.0444
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_2074_spg31

分解产物

AgIF6 AgIO3 Ag2F AgI

计算时间

2023-03-20 13:59:30.676301

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: agm005506969).

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 agm005506969
data_agm005506969
_cell_length_a     10.48752
_cell_length_b     4.65673
_cell_length_c     3.94696
_cell_angle_alpha  90.02724
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.75991
_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
  Ag1 Ag 0.92112 0.91400 0.24796 1.00000
  Ag2 Ag 0.42112 0.08600 0.75204 1.00000
  Ag3 Ag 0.65303 0.64546 0.24811 1.00000
  Ag4 Ag 0.15303 0.35454 0.75189 1.00000
  I1 I 0.26864 0.76465 0.25178 1.00000
  I2 I 0.76864 0.23535 0.74822 1.00000
  O1 O 0.13086 0.06926 0.25171 1.00000
  O2 O 0.63086 0.93074 0.74829 1.00000
  F1 F 0.44122 0.41486 0.25168 1.00000
  F2 F 0.94122 0.58514 0.74832 1.00000
获取直接链接