导航

HEAS Data Platform · 材料科学计算数据库

Rb2Ba3I7

Alexandria ALEX

Alex-ID: agm101878377 · 空间群: P1 (#1)

基础信息

化学式
Rb2Ba3I7
Alex-ID
agm101878377
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
828.68
ų
晶胞参数 a
9.1553
Å
晶胞参数 b
9.3191
Å
晶胞参数 c
12.6387
Å
α 角
67.46
°
β 角
70.69
°
γ 角
57.45
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2Ba3I7
Rb
2.00 · 16.7%
Ba
3.00 · 25.0%
I
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1327
eV/atom
形成能
-1.4931
eV/atom
校正后总能量
-36.4717
eV
原始总能量
-36.4717
eV

电子结构

间接带隙
0.3565
eV
直接带隙
0.5760
eV
费米能级态密度
1.0029
总磁矩
1.0031
μB

其他信息

原型 ID

A2B3C7_823_spg1

分解产物

RbBa2I5 Ba RbI

计算时间

2025-05-17 10:14:27

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: agm101878377).

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 agm101878377
data_agm101878377
_cell_length_a     9.15534
_cell_length_b     9.31909
_cell_length_c     12.63866
_cell_angle_alpha  67.46131
_cell_angle_beta   70.68586
_cell_angle_gamma  57.44643
_cell_volume       828.68202
_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 0.63568 0.63913 0.05355 1.00000
  Rb2 Rb 0.30902 0.34909 0.00038 1.00000
  Ba1 Ba 0.97688 0.01802 0.97251 1.00000
  Ba2 Ba 0.92589 0.83730 0.37109 1.00000
  Ba3 Ba 0.44072 0.12361 0.64933 1.00000
  I1 I 0.31708 0.52181 0.45969 1.00000
  I2 I 0.95154 0.64258 0.17608 1.00000
  I3 I 0.20659 0.98139 0.16143 1.00000
  I4 I 0.63724 0.20796 0.18018 1.00000
  I5 I 0.03850 0.37670 0.81661 1.00000
  I6 I 0.37111 0.76300 0.82282 1.00000
  I7 I 0.68974 0.03942 0.83632 1.00000
获取直接链接