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Cs2BaCu2I7

Alexandria ALEX

Alex-ID: agm004592811 · 空间群: I4/mmm (#139)

基础信息

化学式
Cs2BaCu2I7
Alex-ID
agm004592811
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
483.86
ų
晶胞参数 a
5.7108
Å
晶胞参数 b
5.7108
Å
晶胞参数 c
15.3724
Å
α 角
79.33
°
β 角
79.33
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2BaCu2I7
Cs
2.00 · 16.7%
Ba
1.00 · 8.3%
Cu
2.00 · 16.7%
I
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0871
eV/atom
形成能
-0.9437
eV/atom
校正后总能量
-34.1309
eV
原始总能量
-34.1309
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
5.2030
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C2D7_13_spg12

分解产物

CsBa2I5 CsI3 CsI Cu3I4

计算时间

2022-06-26 11:36:24.148845

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: agm004592811).

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 agm004592811
data_agm004592811
_cell_length_a     5.71085
_cell_length_b     5.71085
_cell_length_c     15.37238
_cell_angle_alpha  79.33238
_cell_angle_beta   79.33238
_cell_angle_gamma  90.01000
_cell_volume       483.86436
_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 0.82223 0.82223 0.35870 1.00000
  Cs2 Cs 0.17777 0.17777 0.64130 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.59805 0.59805 0.80842 1.00000
  Cu2 Cu 0.40195 0.40195 0.19158 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.31358 0.31358 0.37536 1.00000
  I3 I 0.68642 0.68642 0.62464 1.00000
  I4 I 0.91549 0.41562 0.16897 1.00000
  I5 I 0.41562 0.91549 0.16897 1.00000
  I6 I 0.58438 0.08451 0.83103 1.00000
  I7 I 0.08451 0.58438 0.83103 1.00000
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