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CsNaGeI4

Alexandria ALEX

Alex-ID: agm005048832 · 空间群: P2_1/m (#11)

基础信息

化学式
CsNaGeI4
Alex-ID
agm005048832
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
657.64
ų
晶胞参数 a
6.3570
Å
晶胞参数 b
8.5476
Å
晶胞参数 c
12.3962
Å
α 角
90.00
°
β 角
102.49
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsNaGeI4
Cs
2.00 · 14.3%
Na
2.00 · 14.3%
Ge
2.00 · 14.3%
I
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0624
eV/atom
形成能
-0.8960
eV/atom
校正后总能量
-38.5305
eV
原始总能量
-38.5305
eV

电子结构

间接带隙
2.3843
eV
直接带隙
2.4534
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_524_spg11

分解产物

CsGeI3 NaI

计算时间

2022-07-15 15:45:13.764641

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: agm005048832).

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 agm005048832
data_agm005048832
_cell_length_a     6.35703
_cell_length_b     8.54762
_cell_length_c     12.39622
_cell_angle_alpha  90.00000
_cell_angle_beta   102.48999
_cell_angle_gamma  90.00000
_cell_volume       657.63816
_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 0.68991 0.75000 0.88003 1.00000
  Cs2 Cs 0.31009 0.25000 0.11997 1.00000
  Na1 Na 0.90262 0.75000 0.51025 1.00000
  Na2 Na 0.09738 0.25000 0.48975 1.00000
  Ge1 Ge 0.26843 0.75000 0.30076 1.00000
  Ge2 Ge 0.73157 0.25000 0.69924 1.00000
  I1 I 0.03712 0.48240 0.70277 1.00000
  I2 I 0.96288 0.98240 0.29723 1.00000
  I3 I 0.96288 0.51760 0.29723 1.00000
  I4 I 0.03712 0.01760 0.70277 1.00000
  I5 I 0.26513 0.75000 0.06047 1.00000
  I6 I 0.73487 0.25000 0.93953 1.00000
  I7 I 0.43205 0.75000 0.55213 1.00000
  I8 I 0.56795 0.25000 0.44787 1.00000
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