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CuNiI3

Alexandria ALEX

Alex-ID: agm005900533 · 空间群: P2_1/c (#14)

基础信息

化学式
CuNiI3
Alex-ID
agm005900533
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
629.28
ų
晶胞参数 a
7.0731
Å
晶胞参数 b
7.7823
Å
晶胞参数 c
11.4408
Å
α 角
90.00
°
β 角
87.76
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CuNiI3
Cu
4.00 · 20.0%
Ni
4.00 · 20.0%
I
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0694
eV/atom
形成能
-0.0420
eV/atom
校正后总能量
-59.2168
eV
原始总能量
-59.2168
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0189
eV
费米能级态密度
12.7424
总磁矩
7.0327
μB

其他信息

原型 ID

ABC3_7634_spg14

分解产物

NiI2 Ni Cu3I4

计算时间

2023-07-05 00:02:34.521280

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: agm005900533).

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 agm005900533
data_agm005900533
_cell_length_a     7.07313
_cell_length_b     7.78232
_cell_length_c     11.44075
_cell_angle_alpha  90.00000
_cell_angle_beta   87.75705
_cell_angle_gamma  90.00000
_cell_volume       629.27843
_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
  Cu1 Cu 0.60134 0.51178 0.86515 1.00000
  Cu2 Cu 0.39866 0.48822 0.13485 1.00000
  Cu3 Cu 0.89866 0.01178 0.63485 1.00000
  Cu4 Cu 0.10134 0.98822 0.36515 1.00000
  Ni1 Ni 0.43704 0.24639 0.50129 1.00000
  Ni2 Ni 0.56296 0.75361 0.49871 1.00000
  Ni3 Ni 0.06296 0.74639 0.99871 1.00000
  Ni4 Ni 0.93704 0.25361 0.00129 1.00000
  I1 I 0.52820 0.01303 0.65569 1.00000
  I2 I 0.47180 0.98697 0.34431 1.00000
  I3 I 0.97180 0.51303 0.84431 1.00000
  I4 I 0.02820 0.48697 0.15569 1.00000
  I5 I 0.47408 0.51192 0.65445 1.00000
  I6 I 0.52592 0.48808 0.34555 1.00000
  I7 I 0.02592 0.01192 0.84555 1.00000
  I8 I 0.97408 0.98808 0.15445 1.00000
  I9 I 0.05813 0.25410 0.50519 1.00000
  I10 I 0.94187 0.74590 0.49481 1.00000
  I11 I 0.44187 0.75410 0.99481 1.00000
  I12 I 0.55813 0.24590 0.00519 1.00000
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