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CsBa2Na2I7

Alexandria ALEX

Alex-ID: agm004589072 · 空间群: Imm2 (#44)

基础信息

化学式
CsBa2Na2I7
Alex-ID
agm004589072
元素数
4
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
630.25
ų
晶胞参数 a
6.8262
Å
晶胞参数 b
6.8276
Å
晶胞参数 c
14.3577
Å
α 角
103.74
°
β 角
103.75
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsBa2Na2I7
Cs
1.00 · 8.3%
Ba
2.00 · 16.7%
Na
2.00 · 16.7%
I
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0584
eV/atom
形成能
-1.5284
eV/atom
校正后总能量
-36.5312
eV
原始总能量
-36.5312
eV

电子结构

间接带隙
3.5985
eV
直接带隙
3.6891
eV
费米能级态密度
0.0000
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C2D7_10_spg44

分解产物

CsBa2I5 BaNa5I7 CsI

计算时间

2022-06-25 14:40:21.179661

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: agm004589072).

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 agm004589072
data_agm004589072
_cell_length_a     6.82623
_cell_length_b     6.82762
_cell_length_c     14.35767
_cell_angle_alpha  103.73915
_cell_angle_beta   103.75204
_cell_angle_gamma  90.00000
_cell_volume       630.25463
_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 0.99999 0.13533 0.99998 1.00000
  Ba1 Ba 0.37417 0.37389 0.74834 1.00000
  Ba2 Ba 0.62582 0.62601 0.25163 1.00000
  Na1 Na 0.25008 0.74312 0.50017 1.00000
  Na2 Na 0.74991 0.24310 0.49981 1.00000
  I1 I 0.37159 0.86870 0.74319 1.00000
  I2 I 0.75193 0.74378 0.50387 1.00000
  I3 I 0.12386 0.60756 0.24772 1.00000
  I4 I 0.62839 0.12595 0.25679 1.00000
  I5 I 0.24809 0.23961 0.49618 1.00000
  I6 I 0.87616 0.35993 0.75232 1.00000
  I7 I 0.49999 0.43269 0.99999 1.00000
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