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K3Ba3AlAs4

Alexandria ALEX

Alex-ID: agm020596079 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式
K3Ba3AlAs4
Alex-ID
agm020596079
元素数
4
位点数
22
空间群
P6_3mc (#186)
晶系
hexagonal
体积
761.52
ų
晶胞参数 a
10.4720
Å
晶胞参数 b
10.4720
Å
晶胞参数 c
8.0184
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
K3Ba3AlAs4
K
6.00 · 27.3%
Ba
6.00 · 27.3%
Al
2.00 · 9.1%
As
8.00 · 36.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8272
eV/atom
校正后总能量
-81.0349
eV
原始总能量
-81.0349
eV

电子结构

间接带隙
0.7039
eV
直接带隙
0.7039
eV
费米能级态密度
-0.3636
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D4_8_spg186

分解产物

K3Ba3AlAs4

计算时间

2024-09-13 11:19:24.017073

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: agm020596079).

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 agm020596079
data_agm020596079
_cell_length_a     10.47201
_cell_length_b     10.47201
_cell_length_c     8.01843
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       761.51813
_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
  K1 K 0.73004 0.86502 0.17432 1.00000
  K2 K 0.86502 0.13498 0.67432 1.00000
  K3 K 0.86502 0.73004 0.67432 1.00000
  K4 K 0.13498 0.26996 0.17432 1.00000
  K5 K 0.13498 0.86502 0.17432 1.00000
  K6 K 0.26996 0.13498 0.67432 1.00000
  Ba1 Ba 0.04801 0.52400 0.49714 1.00000
  Ba2 Ba 0.47600 0.95199 0.49714 1.00000
  Ba3 Ba 0.47600 0.52400 0.49714 1.00000
  Ba4 Ba 0.52400 0.47600 0.99714 1.00000
  Ba5 Ba 0.52400 0.04801 0.99714 1.00000
  Ba6 Ba 0.95199 0.47600 0.99714 1.00000
  Al1 Al 0.33333 0.66667 0.87602 1.00000
  Al2 Al 0.66667 0.33333 0.37602 1.00000
  As1 As 0.66667 0.33333 0.70402 1.00000
  As2 As 0.60102 0.80051 0.77827 1.00000
  As3 As 0.80051 0.19949 0.27827 1.00000
  As4 As 0.80051 0.60102 0.27827 1.00000
  As5 As 0.33333 0.66667 0.20402 1.00000
  As6 As 0.19949 0.39898 0.77827 1.00000
  As7 As 0.19949 0.80051 0.77827 1.00000
  As8 As 0.39898 0.19949 0.27827 1.00000
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