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BaCuI4

Alexandria ALEX

Alex-ID: agm003735530 · 空间群: P2_1/m (#11)

基础信息

化学式
BaCuI4
Alex-ID
agm003735530
元素数
3
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
536.52
ų
晶胞参数 a
7.0315
Å
晶胞参数 b
8.3573
Å
晶胞参数 c
11.4172
Å
α 角
90.00
°
β 角
90.00
°
γ 角
126.90
°

组成

元素组成(原子分数)
组成信息
化学式
BaCuI4
Ba
2.00 · 16.7%
Cu
2.00 · 16.7%
I
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0822
eV/atom
形成能
-0.8703
eV/atom
校正后总能量
-35.0097
eV
原始总能量
-35.0097
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0060
eV
费米能级态密度
12.4743
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1132_spg11

分解产物

Cu3I4 I BaI2

计算时间

2022-04-21 19:56:50.859876

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: agm003735530).

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 agm003735530
data_agm003735530
_cell_length_a     7.03152
_cell_length_b     8.35734
_cell_length_c     11.41716
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  126.90095
_cell_volume       536.52379
_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
  Ba1 Ba 0.98054 0.63034 0.75000 1.00000
  Ba2 Ba 0.01946 0.36966 0.25000 1.00000
  Cu1 Cu 0.97901 0.11132 0.75000 1.00000
  Cu2 Cu 0.02099 0.88868 0.25000 1.00000
  I1 I 0.58368 0.76385 0.75000 1.00000
  I2 I 0.41632 0.23615 0.25000 1.00000
  I3 I 0.37562 0.16312 0.75000 1.00000
  I4 I 0.62438 0.83688 0.25000 1.00000
  I5 I 0.02331 0.70906 0.06185 1.00000
  I6 I 0.97669 0.29094 0.56185 1.00000
  I7 I 0.02331 0.70906 0.43815 1.00000
  I8 I 0.97669 0.29094 0.93815 1.00000
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