导航

HEAS Data Platform · 材料科学计算数据库

CsRbNa14

Alexandria ALEX

Alex-ID: agm005772596 · 空间群: P4/mmm (#123)

基础信息

化学式
CsRbNa14
Alex-ID
agm005772596
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
701.00
ų
晶胞参数 a
8.3884
Å
晶胞参数 b
8.3884
Å
晶胞参数 c
9.9622
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
CsRbNa14
Cs
1.00 · 6.3%
Rb
1.00 · 6.3%
Na
14.00 · 87.5%

能量与稳定性

凸包上方能量
0.0373
eV/atom
形成能
0.0373
eV/atom
校正后总能量
-19.6934
eV
原始总能量
-19.6934
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.7438
总磁矩
0.0000
μB

其他信息

原型 ID

ABC14_14_spg123

分解产物

Cs Rb Na

计算时间

2023-07-23 09:19:45.981796

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: agm005772596).

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 agm005772596
data_agm005772596
_cell_length_a     8.38845
_cell_length_b     8.38845
_cell_length_c     9.96222
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       701.00243
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.50000 0.00000 0.50000 1.00000
  Na4 Na 0.50000 0.00000 0.00000 1.00000
  Na5 Na 0.00000 0.50000 0.50000 1.00000
  Na6 Na 0.00000 0.50000 0.00000 1.00000
  Na7 Na 0.24658 0.75342 0.20845 1.00000
  Na8 Na 0.24658 0.75342 0.79155 1.00000
  Na9 Na 0.75342 0.24658 0.20845 1.00000
  Na10 Na 0.75342 0.24658 0.79155 1.00000
  Na11 Na 0.24658 0.24658 0.20845 1.00000
  Na12 Na 0.24658 0.24658 0.79155 1.00000
  Na13 Na 0.75342 0.75342 0.20845 1.00000
  Na14 Na 0.75342 0.75342 0.79155 1.00000
获取直接链接