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Ac7AsI12

Alexandria ALEX

Alex-ID: agm005807570 · 空间群: R-3 (#148)

基础信息

化学式
Ac7AsI12
Alex-ID
agm005807570
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
920.56
ų
晶胞参数 a
10.4536
Å
晶胞参数 b
10.4536
Å
晶胞参数 c
10.4536
Å
α 角
108.13
°
β 角
108.13
°
γ 角
108.13
°

组成

元素组成(原子分数)
组成信息
化学式
Ac7AsI12
Ac
7.00 · 35.0%
As
1.00 · 5.0%
I
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0251
eV/atom
形成能
-1.4013
eV/atom
校正后总能量
-80.0362
eV
原始总能量
-80.0362
eV

电子结构

间接带隙
0.0159
eV
直接带隙
0.0490
eV
费米能级态密度
10.5005
总磁矩
-0.0001
μB

其他信息

原型 ID

AB7C12_6_spg148

分解产物

Ac2AsI2 Ac AcI3

计算时间

2023-07-15 11:03:03.500035

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: agm005807570).

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 agm005807570
data_agm005807570
_cell_length_a     10.45359
_cell_length_b     10.45359
_cell_length_c     10.45359
_cell_angle_alpha  108.12631
_cell_angle_beta   108.12633
_cell_angle_gamma  108.12631
_cell_volume       920.56060
_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 0.96275 0.67989 0.89025 1.00000
  Ac2 Ac 0.32011 0.10975 0.03725 1.00000
  Ac3 Ac 0.10975 0.03725 0.32011 1.00000
  Ac4 Ac 0.50000 0.50000 0.50000 1.00000
  Ac5 Ac 0.89025 0.96275 0.67989 1.00000
  Ac6 Ac 0.67989 0.89025 0.96275 1.00000
  Ac7 Ac 0.03725 0.32011 0.10975 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92126 0.31164 0.76927 1.00000
  I2 I 0.68836 0.23073 0.07874 1.00000
  I3 I 0.47611 0.15407 0.39283 1.00000
  I4 I 0.84593 0.60717 0.52389 1.00000
  I5 I 0.23073 0.07874 0.68836 1.00000
  I6 I 0.60717 0.52389 0.84593 1.00000
  I7 I 0.39283 0.47611 0.15407 1.00000
  I8 I 0.76927 0.92126 0.31164 1.00000
  I9 I 0.15407 0.39283 0.47611 1.00000
  I10 I 0.52389 0.84593 0.60717 1.00000
  I11 I 0.31164 0.76927 0.92126 1.00000
  I12 I 0.07874 0.68836 0.23073 1.00000
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