KRb3Na4

Alexandria ALEX

Alex-ID: agm005990895 · 空间群: Pmma (#51)

Alexandria Database API

基础信息

化学式

KRb3Na4

Alex-ID

agm005990895

元素数

位点数

空间群

Pmma (#51)

晶系

orthorhombic

体积

948.91

Å³

晶胞参数 a

6.9820

晶胞参数 b

9.7478

晶胞参数 c

13.9425

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

KRb3Na4

8.00 · 50.0%

2.00 · 12.5%

6.00 · 37.5%

能量与稳定性

凸包上方能量

0.0372

eV/atom

形成能

0.0365

eV/atom

校正后总能量

-17.9775

原始总能量

-17.9775

电子结构

间接带隙

0.0000

直接带隙

0.0452

费米能级态密度

10.8838

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4_266_spg51

分解产物

Na Rb KNa2

计算时间

2023-09-30 15:36:33.371568

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: agm005990895).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005990895
data_agm005990895
_cell_length_a     6.98202
_cell_length_b     9.74775
_cell_length_c     13.94254
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       948.91474
_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
  Na1 Na 0.50000 0.73742 0.00000 1.00000
  Na2 Na 0.50000 0.73742 0.50000 1.00000
  Na3 Na 0.50000 0.26258 0.00000 1.00000
  Na4 Na 0.50000 0.26258 0.50000 1.00000
  Na5 Na 0.02694 0.73753 0.75000 1.00000
  Na6 Na 0.97306 0.73753 0.25000 1.00000
  Na7 Na 0.97306 0.26247 0.25000 1.00000
  Na8 Na 0.02694 0.26247 0.75000 1.00000
  K1 K 0.00000 0.50000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Rb3 Rb 0.51809 0.00000 0.75000 1.00000
  Rb4 Rb 0.48191 0.00000 0.25000 1.00000
  Rb5 Rb 0.52141 0.50000 0.75000 1.00000
  Rb6 Rb 0.47859 0.50000 0.25000 1.00000

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