导航

HEAS Data Platform · 材料科学计算数据库

CuPI3

Alexandria ALEX

Alex-ID: agm003154698 · 空间群: Cm (#8)

基础信息

化学式
CuPI3
Alex-ID
agm003154698
元素数
3
位点数
5
空间群
Cm (#8)
晶系
monoclinic
体积
212.12
ų
晶胞参数 a
7.7429
Å
晶胞参数 b
3.8757
Å
晶胞参数 c
7.5156
Å
α 角
90.32
°
β 角
76.96
°
γ 角
75.36
°

组成

元素组成(原子分数)
组成信息
化学式
CuPI3
I
3.00 · 60.0%
P
1.00 · 20.0%
Cu
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0775
eV/atom
形成能
-0.0150
eV/atom
校正后总能量
-14.2950
eV
原始总能量
-14.2950
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
1.5569
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_9913_spg1

分解产物

Cu3P15I2 PI3 Cu3I4

计算时间

2021-09-26 19:51:56.236500

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: agm003154698).

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 agm003154698
data_agm003154698
_cell_length_a     7.74293
_cell_length_b     3.87568
_cell_length_c     7.51558
_cell_angle_alpha  90.32405
_cell_angle_beta   76.95968
_cell_angle_gamma  75.36247
_cell_volume       212.11800
_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
  I1 I 0.99216 0.51245 0.99084 1.00000
  I2 I 0.46369 0.27356 0.13510 1.00000
  I3 I 0.69117 0.15306 0.54396 1.00000
  P1 P 0.32926 0.33921 0.86323 1.00000
  Cu1 Cu 0.47852 0.76218 0.72112 1.00000
获取直接链接