Ba3AlGe2

Alexandria ALEX

Alex-ID: agm005672926 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ba3AlGe2

Alex-ID

agm005672926

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

880.80

Å³

晶胞参数 a

8.9659

晶胞参数 b

10.0911

晶胞参数 c

10.9564

α 角

90.00

β 角

117.31

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba3AlGe2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0707

eV/atom

形成能

-0.4313

eV/atom

校正后总能量

-85.3452

原始总能量

-85.3452

电子结构

间接带隙

0.2390

直接带隙

0.2556

费米能级态密度

3.9533

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2089_spg14

分解产物

Ba3(AlGe)2 Ba2Ge BaGe

计算时间

2023-08-07 07:00:34.515015

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: agm005672926).

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 agm005672926
data_agm005672926
_cell_length_a     8.96591
_cell_length_b     10.09106
_cell_length_c     10.95643
_cell_angle_alpha  90.00000
_cell_angle_beta   117.31016
_cell_angle_gamma  90.00000
_cell_volume       880.79580
_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 0.27548 0.90471 0.04588 1.00000
  Ba2 Ba 0.22452 0.40471 0.45412 1.00000
  Ba3 Ba 0.72452 0.09529 0.95412 1.00000
  Ba4 Ba 0.77548 0.59529 0.54588 1.00000
  Ba5 Ba 0.41491 0.53566 0.15243 1.00000
  Ba6 Ba 0.08508 0.03566 0.34757 1.00000
  Ba7 Ba 0.58508 0.46434 0.84757 1.00000
  Ba8 Ba 0.91492 0.96434 0.65243 1.00000
  Ba9 Ba 0.87936 0.69067 0.17445 1.00000
  Ba10 Ba 0.62064 0.19067 0.32555 1.00000
  Ba11 Ba 0.12064 0.30933 0.82555 1.00000
  Ba12 Ba 0.37936 0.80933 0.67445 1.00000
  Al1 Al 0.49434 0.89031 0.41468 1.00000
  Al2 Al 0.00566 0.39031 0.08532 1.00000
  Al3 Al 0.50566 0.10969 0.58532 1.00000
  Al4 Al 0.99434 0.60969 0.91468 1.00000
  Ge1 Ge 0.69286 0.86573 0.31154 1.00000
  Ge2 Ge 0.80714 0.36573 0.18846 1.00000
  Ge3 Ge 0.30714 0.13427 0.68846 1.00000
  Ge4 Ge 0.19286 0.63427 0.81154 1.00000
  Ge5 Ge 0.28623 0.70809 0.35476 1.00000
  Ge6 Ge 0.21377 0.20809 0.14524 1.00000
  Ge7 Ge 0.71377 0.29191 0.64524 1.00000
  Ge8 Ge 0.78623 0.79191 0.85476 1.00000

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