导航

HEAS Data Platform · 材料科学计算数据库

RbBa2SrCl

Alexandria ALEX

Alex-ID: agm001663804 · 空间群: P4/mmm (#123)

基础信息

化学式
RbBa2SrCl
Alex-ID
agm001663804
元素数
4
位点数
5
空间群
P4/mmm (#123)
晶系
tetragonal
体积
278.91
ų
晶胞参数 a
6.4808
Å
晶胞参数 b
6.4808
Å
晶胞参数 c
6.6406
Å
α 角
90.00
°
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
RbBa2SrCl
Sr
1.00 · 20.0%
Ba
2.00 · 40.0%
Rb
1.00 · 20.0%
Cl
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.1703
eV/atom
形成能
-0.7256
eV/atom
校正后总能量
-11.3843
eV
原始总能量
-11.3843
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0130
eV
费米能级态密度
6.2808
总磁矩
0.0008
μB

其他信息

原型 ID

ABCD2_2_spg123

分解产物

Ba15Sr RbCl Sr

计算时间

2020-03-18 01:11:47

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: agm001663804).

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 agm001663804
data_agm001663804
_cell_length_a     6.48080
_cell_length_b     6.48080
_cell_length_c     6.64060
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.91032
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Ba1 Ba 0.00000 0.50000 0.00000 1.00000
  Ba2 Ba 0.50000 0.00000 0.00000 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
获取直接链接