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RbZnIBr2

Alexandria ALEX

Alex-ID: agm005014468 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
RbZnIBr2
Alex-ID
agm005014468
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
416.15
ų
晶胞参数 a
6.3354
Å
晶胞参数 b
8.0846
Å
晶胞参数 c
8.3967
Å
α 角
104.62
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbZnIBr2
Rb
2.00 · 20.0%
Zn
2.00 · 20.0%
I
2.00 · 20.0%
Br
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0369
eV/atom
形成能
-1.1386
eV/atom
校正后总能量
-25.6695
eV
原始总能量
-25.6695
eV

电子结构

间接带隙
3.3876
eV
直接带隙
3.3975
eV
费米能级态密度
0.0000
总磁矩
-0.0001
μB

其他信息

原型 ID

ABCD2_1631_spg11

分解产物

Rb2ZnBr4 ZnI2

计算时间

2022-07-05 06:42:02.550381

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: agm005014468).

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 agm005014468
data_agm005014468
_cell_length_a     6.33538
_cell_length_b     8.08459
_cell_length_c     8.39675
_cell_angle_alpha  104.61633
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       416.15409
_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
  Rb1 Rb 0.75000 0.29280 0.68659 1.00000
  Rb2 Rb 0.25000 0.70720 0.31341 1.00000
  Zn1 Zn 0.25000 0.92073 0.84657 1.00000
  Zn2 Zn 0.75000 0.07927 0.15343 1.00000
  I1 I 0.75000 0.40699 0.24924 1.00000
  I2 I 0.25000 0.59301 0.75076 1.00000
  Br1 Br 0.75000 0.93588 0.86685 1.00000
  Br2 Br 0.25000 0.06412 0.13315 1.00000
  Br3 Br 0.25000 0.08658 0.64946 1.00000
  Br4 Br 0.75000 0.91342 0.35054 1.00000
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