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BaSr2Ga3

Alexandria ALEX

Alex-ID: agm005678482 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
BaSr2Ga3
Alex-ID
agm005678482
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
415.68
ų
晶胞参数 a
5.3072
Å
晶胞参数 b
9.4808
Å
晶胞参数 c
9.5248
Å
α 角
119.85
°
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
BaSr2Ga3
Ba
2.00 · 16.7%
Sr
4.00 · 33.3%
Ga
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1148
eV/atom
形成能
-0.2923
eV/atom
校正后总能量
-32.2865
eV
原始总能量
-32.2865
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
11.7585
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_124_spg63

分解产物

SrGa2 Ba8Ga7 Sr8Ga7

计算时间

2023-08-18 00:24:53.609805

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: agm005678482).

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 agm005678482
data_agm005678482
_cell_length_a     5.30715
_cell_length_b     9.48083
_cell_length_c     9.52479
_cell_angle_alpha  119.84744
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       415.68089
_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 0.25000 0.16092 0.00000 1.00000
  Ba2 Ba 0.75000 0.83908 1.00000 1.00000
  Sr1 Sr 0.75000 0.49690 0.33012 1.00000
  Sr2 Sr 0.25000 0.50310 0.66988 1.00000
  Sr3 Sr 0.25000 0.83322 0.33012 1.00000
  Sr4 Sr 0.75000 0.16678 0.66988 1.00000
  Ga1 Ga 0.00000 0.17351 0.34703 1.00000
  Ga2 Ga 0.50000 0.82649 0.65297 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.50000 0.50000 0.00000 1.00000
  Ga5 Ga 0.00000 0.82649 0.65297 1.00000
  Ga6 Ga 0.50000 0.17351 0.34703 1.00000
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