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Ba5AlAs8

Alexandria ALEX

Alex-ID: agm006117280 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式
Ba5AlAs8
Alex-ID
agm006117280
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
500.75
ų
晶胞参数 a
8.6647
Å
晶胞参数 b
8.6647
Å
晶胞参数 c
8.6647
Å
α 角
109.29
°
β 角
109.29
°
γ 角
109.84
°

组成

元素组成（原子分数）
组成信息
化学式
Ba5AlAs8
Ba
5.00 · 35.7%
Al
1.00 · 7.1%
As
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1434
eV/atom
形成能
-0.7548
eV/atom
校正后总能量
-61.1232
eV
原始总能量
-61.1232
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
4.1699
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_111_spg82

分解产物

Ba3As4 BaAs3 Ba3Al3As5

计算时间

2023-08-11 01:31:24.508347

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: agm006117280).

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 agm006117280
data_agm006117280
_cell_length_a     8.66469
_cell_length_b     8.66469
_cell_length_c     8.66469
_cell_angle_alpha  109.28858
_cell_angle_beta   109.28858
_cell_angle_gamma  109.83712
_cell_volume       500.75287
_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
  Ba1 Ba 0.87527 0.30420 0.95332 1.00000
  Ba2 Ba 0.69580 0.64912 0.57107 1.00000
  Ba3 Ba 0.35088 0.92195 0.04668 1.00000
  Ba4 Ba 0.50000 0.50000 0.00000 1.00000
  Ba5 Ba 0.07805 0.12473 0.42893 1.00000
  Al1 Al 0.25000 0.75000 0.50000 1.00000
  As1 As 0.91927 0.74275 0.04361 1.00000
  As2 As 0.25725 0.30086 0.17652 1.00000
  As3 As 0.34141 0.65078 0.25598 1.00000
  As4 As 0.34922 0.60520 0.69063 1.00000
  As5 As 0.91457 0.65859 0.30937 1.00000
  As6 As 0.12434 0.08073 0.82348 1.00000
  As7 As 0.69914 0.87566 0.95639 1.00000
  As8 As 0.39480 0.08543 0.74402 1.00000
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