Ba5(GaAs3)2

Alexandria ALEX

Alex-ID: agm005656162 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Ba5(GaAs3)2

Alex-ID

agm005656162

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

842.57

Å³

晶胞参数 a

4.4456

晶胞参数 b

12.9120

晶胞参数 c

14.6785

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

Ba5(GaAs3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0443

eV/atom

形成能

-0.9006

eV/atom

校正后总能量

-110.5551

原始总能量

-110.5551

电子结构

间接带隙

0.0000

直接带隙

0.0116

费米能级态密度

2.7008

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C6_72_spg55

分解产物

Ba3GaAs3 Ba3As4 Ba7Ga4As9

计算时间

2023-06-19 17:32:44.800799

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: agm005656162).

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 agm005656162
data_agm005656162
_cell_length_a     4.44564
_cell_length_b     12.91195
_cell_length_c     14.67847
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       842.57281
_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 0.50000 0.32557 0.47921 1.00000
  Ba2 Ba 0.50000 0.67443 0.52079 1.00000
  Ba3 Ba 0.50000 0.82557 0.02079 1.00000
  Ba4 Ba 0.50000 0.17443 0.97921 1.00000
  Ba5 Ba 0.50000 0.57577 0.25997 1.00000
  Ba6 Ba 0.50000 0.42423 0.74003 1.00000
  Ba7 Ba 0.50000 0.07577 0.24003 1.00000
  Ba8 Ba 0.50000 0.92423 0.75997 1.00000
  Ba9 Ba 0.50000 0.50000 0.00000 1.00000
  Ba10 Ba 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.30675 0.28249 1.00000
  Ga2 Ga 0.00000 0.69325 0.71751 1.00000
  Ga3 Ga 0.00000 0.80675 0.21751 1.00000
  Ga4 Ga 0.00000 0.19325 0.78249 1.00000
  As1 As 0.00000 0.15682 0.39301 1.00000
  As2 As 0.00000 0.84318 0.60699 1.00000
  As3 As 0.00000 0.65682 0.10699 1.00000
  As4 As 0.00000 0.34318 0.89301 1.00000
  As5 As 0.50000 0.33127 0.19165 1.00000
  As6 As 0.50000 0.66873 0.80835 1.00000
  As7 As 0.50000 0.83127 0.30835 1.00000
  As8 As 0.50000 0.16873 0.69165 1.00000
  As9 As 0.00000 0.50714 0.41587 1.00000
  As10 As 0.00000 0.49286 0.58413 1.00000
  As11 As 0.00000 0.00714 0.08413 1.00000
  As12 As 0.00000 0.99286 0.91587 1.00000

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