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Ac2IO7

Alexandria ALEX

Alex-ID: agm005843390 · 空间群: C2/c (#15)

基础信息

化学式
Ac2IO7
Alex-ID
agm005843390
元素数
3
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
296.58
ų
晶胞参数 a
6.5121
Å
晶胞参数 b
7.1496
Å
晶胞参数 c
7.8873
Å
α 角
83.38
°
β 角
65.62
°
γ 角
62.91
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2IO7
Ac
4.00 · 20.0%
I
2.00 · 10.0%
O
14.00 · 70.0%

能量与稳定性

凸包上方能量
0.2108
eV/atom
形成能
-2.1489
eV/atom
校正后总能量
-131.9275
eV
原始总能量
-122.0955
eV

电子结构

间接带隙
0.4183
eV
直接带隙
0.4251
eV
费米能级态密度
-0.4022
总磁矩
2.0238
μB

其他信息

原型 ID

AB2C7_300_spg15

分解产物

Ac3IO8 AcO3 AcIO5

计算时间

2023-07-26 14:50:29.862892

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: agm005843390).

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 agm005843390
data_agm005843390
_cell_length_a     6.51206
_cell_length_b     7.14965
_cell_length_c     7.88734
_cell_angle_alpha  83.37858
_cell_angle_beta   65.61804
_cell_angle_gamma  62.90858
_cell_volume       296.57734
_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
  Ac1 Ac 0.55670 0.93045 0.72897 1.00000
  Ac2 Ac 0.78388 0.43045 0.22897 1.00000
  Ac3 Ac 0.21612 0.56955 0.77103 1.00000
  Ac4 Ac 0.44330 0.06955 0.27103 1.00000
  I1 I 0.94746 0.25000 0.75000 1.00000
  I2 I 0.05254 0.75000 0.25000 1.00000
  O1 O 0.80318 0.54381 0.80531 1.00000
  O2 O 0.84770 0.04381 0.30531 1.00000
  O3 O 0.26215 0.77842 0.99615 1.00000
  O4 O 0.30976 0.24580 0.57697 1.00000
  O5 O 0.64203 0.25000 0.75000 1.00000
  O6 O 0.96328 0.27842 0.49615 1.00000
  O7 O 0.13253 0.25420 0.92303 1.00000
  O8 O 0.86747 0.74580 0.07697 1.00000
  O9 O 0.03672 0.72158 0.50385 1.00000
  O10 O 0.35797 0.75000 0.25000 1.00000
  O11 O 0.69024 0.75420 0.42303 1.00000
  O12 O 0.73785 0.22158 0.00385 1.00000
  O13 O 0.15230 0.95619 0.69469 1.00000
  O14 O 0.19682 0.45619 0.19469 1.00000
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