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CsScAuI6

Alexandria ALEX

Alex-ID: agm005099645 · 空间群: C2 (#5)

基础信息

化学式
CsScAuI6
Alex-ID
agm005099645
元素数
4
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
424.45
ų
晶胞参数 a
8.7465
Å
晶胞参数 b
7.4670
Å
晶胞参数 c
8.1849
Å
α 角
83.20
°
β 角
78.38
°
γ 角
54.16
°

组成

元素组成(原子分数)
组成信息
化学式
CsScAuI6
Cs
1.00 · 11.1%
Sc
1.00 · 11.1%
Au
1.00 · 11.1%
I
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0760
eV/atom
形成能
-0.8716
eV/atom
校正后总能量
-27.6103
eV
原始总能量
-27.6103
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
5.5703
总磁矩
0.0004
μB

其他信息

原型 ID

ABCD6_124_spg1

分解产物

CsAuI3 ScI3

计算时间

2022-12-18 18:55:50.128645

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: agm005099645).

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 agm005099645
data_agm005099645
_cell_length_a     8.74652
_cell_length_b     7.46696
_cell_length_c     8.18488
_cell_angle_alpha  83.19931
_cell_angle_beta   78.37722
_cell_angle_gamma  54.16011
_cell_volume       424.45383
_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
  Cs1 Cs 0.07564 0.84796 0.99991 1.00000
  Sc1 Sc 0.67881 0.64227 0.49996 1.00000
  Au1 Au 0.31938 0.36127 0.50002 1.00000
  I1 I 0.96900 0.37579 0.24303 1.00000
  I2 I 0.38912 0.02444 0.72807 1.00000
  I3 I 0.65547 0.37532 0.75676 1.00000
  I4 I 0.94709 0.67377 0.64609 1.00000
  I5 I 0.37877 0.67437 0.35400 1.00000
  I6 I 0.58648 0.02485 0.27206 1.00000
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