导航

HEAS Data Platform · 材料科学计算数据库

Cd12Ga4B

Alexandria ALEX

Alex-ID: agm099400459 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Cd12Ga4B
Alex-ID
agm099400459
元素数
3
位点数
17
空间群
P4/mmm (#123)
晶系
tetragonal
体积
367.08
ų
晶胞参数 a
9.0221
Å
晶胞参数 b
9.0221
Å
晶胞参数 c
4.5096
Å
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
Cd12Ga4B
Cd
12.00 · 70.6%
Ga
4.00 · 23.5%
B
1.00 · 5.9%

能量与稳定性

凸包上方能量
0.1695
eV/atom
形成能
0.1695
eV/atom
校正后总能量
-26.9958
eV
原始总能量
-26.9958
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
7.7070
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C12_333_spg123

分解产物

Cd Ga B

计算时间

2025-04-13 05:22:53

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: agm099400459).

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 agm099400459
data_agm099400459
_cell_length_a     9.02212
_cell_length_b     9.02212
_cell_length_c     4.50961
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       367.07625
_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
  Cd1 Cd 0.50000 0.23470 0.50000 1.00000
  Cd2 Cd 0.00000 0.24861 0.50000 1.00000
  Cd3 Cd 0.50000 0.76530 0.50000 1.00000
  Cd4 Cd 0.00000 0.75139 0.50000 1.00000
  Cd5 Cd 0.23470 0.50000 0.50000 1.00000
  Cd6 Cd 0.76530 0.50000 0.50000 1.00000
  Cd7 Cd 0.24861 0.00000 0.50000 1.00000
  Cd8 Cd 0.75139 0.00000 0.50000 1.00000
  Cd9 Cd 0.50000 0.50000 0.00000 1.00000
  Cd10 Cd 0.00000 0.50000 0.00000 1.00000
  Cd11 Cd 0.50000 0.00000 0.00000 1.00000
  Cd12 Cd 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.23506 0.23506 0.00000 1.00000
  Ga2 Ga 0.76494 0.23506 0.00000 1.00000
  Ga3 Ga 0.23506 0.76494 0.00000 1.00000
  Ga4 Ga 0.76494 0.76494 0.00000 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
获取直接链接