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Ba3GeBr

Alexandria ALEX

Alex-ID: agm005777369 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Ba3GeBr
Alex-ID
agm005777369
元素数
3
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
830.51
ų
晶胞参数 a
9.3710
Å
晶胞参数 b
9.4242
Å
晶胞参数 c
9.4242
Å
α 角
93.75
°
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
Ba3GeBr
Ba
12.00 · 60.0%
Ge
4.00 · 20.0%
Br
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0741
eV/atom
形成能
-0.9019
eV/atom
校正后总能量
-66.2726
eV
原始总能量
-66.2726
eV

电子结构

间接带隙
0.1427
eV
直接带隙
0.1945
eV
费米能级态密度
3.2382
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_2028_spg15

分解产物

Ba3GeBr2 Ba2Ge Ba

计算时间

2023-07-07 16:14:28.126323

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: agm005777369).

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 agm005777369
data_agm005777369
_cell_length_a     9.37104
_cell_length_b     9.42419
_cell_length_c     9.42419
_cell_angle_alpha  93.74914
_cell_angle_beta   90.00221
_cell_angle_gamma  90.00221
_cell_volume       830.51118
_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 0.57525 0.80544 0.01037 1.00000
  Ba2 Ba 0.92475 0.98963 0.19456 1.00000
  Ba3 Ba 0.42475 0.19456 0.98963 1.00000
  Ba4 Ba 0.07525 0.01037 0.80544 1.00000
  Ba5 Ba 0.82388 0.41819 0.07525 1.00000
  Ba6 Ba 0.67612 0.92475 0.58181 1.00000
  Ba7 Ba 0.17612 0.58181 0.92475 1.00000
  Ba8 Ba 0.32388 0.07525 0.41819 1.00000
  Ba9 Ba 0.58160 0.52205 0.70286 1.00000
  Ba10 Ba 0.91840 0.29714 0.47795 1.00000
  Ba11 Ba 0.41840 0.47795 0.29714 1.00000
  Ba12 Ba 0.08160 0.70286 0.52205 1.00000
  Ge1 Ge 0.86597 0.71586 0.81644 1.00000
  Ge2 Ge 0.63403 0.18356 0.28414 1.00000
  Ge3 Ge 0.13403 0.28414 0.18356 1.00000
  Ge4 Ge 0.36597 0.81644 0.71586 1.00000
  Br1 Br 0.25000 0.79043 0.20957 1.00000
  Br2 Br 0.75000 0.20957 0.79043 1.00000
  Br3 Br 0.25000 0.32100 0.67900 1.00000
  Br4 Br 0.75000 0.67900 0.32100 1.00000
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