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K2CaAgI5

Alexandria ALEX

Alex-ID: agm005160983 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2CaAgI5
Alex-ID
agm005160983
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
739.62
ų
晶胞参数 a
4.6941
Å
晶胞参数 b
10.6823
Å
晶胞参数 c
15.1194
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.69
°

组成

元素组成(原子分数)
组成信息
化学式
K2CaAgI5
K
4.00 · 22.2%
Ca
2.00 · 11.1%
Ag
2.00 · 11.1%
I
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0060
eV/atom
形成能
-1.2532
eV/atom
校正后总能量
-52.1733
eV
原始总能量
-52.1733
eV

电子结构

间接带隙
2.8221
eV
直接带隙
2.8221
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_219_spg36

分解产物

K6CaI8 CaI2 AgI

计算时间

2023-01-07 23:31:33.237965

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: agm005160983).

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 agm005160983
data_agm005160983
_cell_length_a     4.69409
_cell_length_b     10.68233
_cell_length_c     15.11940
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.69215
_cell_volume       739.61820
_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 0.87731 0.75462 0.82405 1.00000
  K2 K 0.10839 0.21678 0.67887 1.00000
  K3 K 0.12269 0.24538 0.32405 1.00000
  K4 K 0.89161 0.78322 0.17887 1.00000
  Ca1 Ca 0.79365 0.58729 0.52266 1.00000
  Ca2 Ca 0.20635 0.41271 0.02266 1.00000
  Ag1 Ag 0.56110 0.12220 0.93518 1.00000
  Ag2 Ag 0.43890 0.87780 0.43518 1.00000
  I1 I 0.35548 0.71095 0.00640 1.00000
  I2 I 0.70021 0.40041 0.87860 1.00000
  I3 I 0.49949 0.99898 0.77133 1.00000
  I4 I 0.28697 0.57394 0.66540 1.00000
  I5 I 0.94437 0.88874 0.54149 1.00000
  I6 I 0.64452 0.28905 0.50640 1.00000
  I7 I 0.29979 0.59959 0.37860 1.00000
  I8 I 0.50051 0.00102 0.27133 1.00000
  I9 I 0.71303 0.42606 0.16540 1.00000
  I10 I 0.05563 0.11126 0.04149 1.00000
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