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BaGa2Cu3

Alexandria ALEX

Alex-ID: agm033889595 · 空间群: C2/m (#12)

基础信息

化学式
BaGa2Cu3
Alex-ID
agm033889595
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
369.35
ų
晶胞参数 a
8.9366
Å
晶胞参数 b
8.9366
Å
晶胞参数 c
10.3261
Å
α 角
78.94
°
β 角
101.06
°
γ 角
152.82
°

组成

元素组成(原子分数)
组成信息
化学式
BaGa2Cu3
Ba
3.00 · 16.7%
Ga
6.00 · 33.3%
Cu
9.00 · 50.0%

能量与稳定性

凸包上方能量
0.1047
eV/atom
形成能
-0.1321
eV/atom
校正后总能量
-63.7621
eV
原始总能量
-63.7621
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
10.0513
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1821_spg12

分解产物

BaGa2 Cu

计算时间

2025-04-14 21:49:55

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: agm033889595).

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 agm033889595
data_agm033889595
_cell_length_a     8.93664
_cell_length_b     8.93664
_cell_length_c     10.32612
_cell_angle_alpha  78.93915
_cell_angle_beta   101.06085
_cell_angle_gamma  152.81547
_cell_volume       369.34997
_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 0.86030 0.13970 0.78838 1.00000
  Ba2 Ba 0.13970 0.86030 0.21162 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.79505 0.20495 0.34898 1.00000
  Ga2 Ga 0.20495 0.79505 0.65102 1.00000
  Ga3 Ga 0.49268 0.50732 0.23598 1.00000
  Ga4 Ga 0.50732 0.49268 0.76402 1.00000
  Ga5 Ga 0.64113 0.35887 0.95875 1.00000
  Ga6 Ga 0.35887 0.64113 0.04125 1.00000
  Cu1 Cu 0.91620 0.08380 0.17590 1.00000
  Cu2 Cu 0.08380 0.91620 0.82410 1.00000
  Cu3 Cu 0.77386 0.22614 0.09062 1.00000
  Cu4 Cu 0.22614 0.77386 0.90938 1.00000
  Cu5 Cu 0.35427 0.64573 0.28323 1.00000
  Cu6 Cu 0.64573 0.35427 0.71677 1.00000
  Cu7 Cu 0.50000 0.50000 0.00000 1.00000
  Cu8 Cu 0.70995 0.29005 0.51832 1.00000
  Cu9 Cu 0.29005 0.70995 0.48168 1.00000
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