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CsZrI5

Alexandria ALEX

Alex-ID: agm005755604 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
CsZrI5
Alex-ID
agm005755604
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
764.67
ų
晶胞参数 a
9.2513
Å
晶胞参数 b
9.2513
Å
晶胞参数 c
12.2997
Å
α 角
83.19
°
β 角
116.46
°
γ 角
124.41
°

组成

元素组成（原子分数）
组成信息
化学式
CsZrI5
Cs
2.00 · 14.3%
Zr
2.00 · 14.3%
I
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0630
eV/atom
形成能
-1.0628
eV/atom
校正后总能量
-49.1898
eV
原始总能量
-49.1898
eV

电子结构

间接带隙
1.6033
eV
直接带隙
1.6684
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_339_spg15

分解产物

Cs2ZrI6 ZrI4

计算时间

2023-07-15 11:57:21.230004

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: agm005755604).

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 agm005755604
data_agm005755604
_cell_length_a     9.25126
_cell_length_b     9.25126
_cell_length_c     12.29967
_cell_angle_alpha  83.19083
_cell_angle_beta   116.46298
_cell_angle_gamma  124.41438
_cell_volume       764.67065
_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 0.76529 0.51529 0.25000 1.00000
  Cs2 Cs 0.23471 0.48471 0.75000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  I1 I 0.73569 0.90616 0.09685 1.00000
  I2 I 0.17667 0.89847 0.53978 1.00000
  I3 I 0.69069 0.36116 0.59685 1.00000
  I4 I 0.31943 0.06943 0.25000 1.00000
  I5 I 0.85869 0.63689 0.96022 1.00000
  I6 I 0.14131 0.36311 0.03978 1.00000
  I7 I 0.68057 0.93057 0.75000 1.00000
  I8 I 0.30931 0.63884 0.40315 1.00000
  I9 I 0.82333 0.10153 0.46022 1.00000
  I10 I 0.26431 0.09384 0.90315 1.00000
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