导航

HEAS Data Platform · 材料科学计算数据库

K2SrHI6

Alexandria ALEX

Alex-ID: agm007402937 · 空间群: P-1 (#2)

基础信息

化学式
K2SrHI6
Alex-ID
agm007402937
元素数
4
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
467.24
ų
晶胞参数 a
5.0736
Å
晶胞参数 b
10.5323
Å
晶胞参数 c
8.7577
Å
α 角
90.05
°
β 角
93.17
°
γ 角
90.50
°

组成

元素组成(原子分数)
组成信息
化学式
K2SrHI6
K
2.00 · 20.0%
Sr
1.00 · 10.0%
H
1.00 · 10.0%
I
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1136
eV/atom
形成能
-1.0071
eV/atom
校正后总能量
-26.5057
eV
原始总能量
-26.5057
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.7297
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D6_1479_spg2

分解产物

K2SrI4 I H6I

计算时间

2024-03-06 03:41:57.687074

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: agm007402937).

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 agm007402937
data_agm007402937
_cell_length_a     5.07359
_cell_length_b     10.53227
_cell_length_c     8.75768
_cell_angle_alpha  90.04627
_cell_angle_beta   93.17330
_cell_angle_gamma  90.49608
_cell_volume       467.24350
_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
  K1 K 0.36960 0.74425 0.56338 1.00000
  K2 K 0.63040 0.25575 0.43662 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
  I1 I 0.10948 0.27276 0.16366 1.00000
  I2 I 0.52132 0.94100 0.24158 1.00000
  I3 I 0.15757 0.40772 0.67201 1.00000
  I4 I 0.84243 0.59228 0.32799 1.00000
  I5 I 0.47868 0.05900 0.75842 1.00000
  I6 I 0.89052 0.72724 0.83634 1.00000
获取直接链接