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Cs3NdI8

Alexandria ALEX

Alex-ID: agm003588560 · 空间群: I4/mmm (#139)

基础信息

化学式
Cs3NdI8
Alex-ID
agm003588560
元素数
3
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
666.46
ų
晶胞参数 a
8.6536
Å
晶胞参数 b
8.6536
Å
晶胞参数 c
10.8004
Å
α 角
113.62
°
β 角
113.62
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3NdI8
Cs
3.00 · 25.0%
Nd
1.00 · 8.3%
I
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1690
eV/atom
形成能
-1.1110
eV/atom
校正后总能量
-33.0747
eV
原始总能量
-33.0747
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
18.9361
总磁矩
0.0044
μB

其他信息

原型 ID

AB3C8_9_spg139

分解产物

Cs2NdI5 CsI3

计算时间

2022-04-03 12:06:00.778503

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: agm003588560).

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 agm003588560
data_agm003588560
_cell_length_a     8.65360
_cell_length_b     8.65360
_cell_length_c     10.80037
_cell_angle_alpha  113.61668
_cell_angle_beta   113.61668
_cell_angle_gamma  90.00000
_cell_volume       666.45605
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.50000 0.50000 0.00000 1.00000
  Cs3 Cs 0.25000 0.75000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  I1 I 0.32731 0.32731 0.21789 1.00000
  I2 I 0.32731 0.89057 0.21789 1.00000
  I3 I 0.10943 0.67269 0.78211 1.00000
  I4 I 0.10943 0.10943 0.78211 1.00000
  I5 I 0.89057 0.89057 0.21789 1.00000
  I6 I 0.89057 0.32731 0.21789 1.00000
  I7 I 0.67269 0.10943 0.78211 1.00000
  I8 I 0.67269 0.67269 0.78211 1.00000
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