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CaAl3Ga

Alexandria ALEX

Alex-ID: agm005808086 · 空间群: I4mm (#107)

基础信息

化学式
CaAl3Ga
Alex-ID
agm005808086
元素数
3
位点数
5
空间群
I4mm (#107)
晶系
tetragonal
体积
103.29
ų
晶胞参数 a
4.3049
Å
晶胞参数 b
4.3047
Å
晶胞参数 c
6.3527
Å
α 角
70.16
°
β 角
70.13
°
γ 角
89.87
°

组成

元素组成(原子分数)
组成信息
化学式
CaAl3Ga
Ca
1.00 · 20.0%
Al
3.00 · 60.0%
Ga
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.2748
eV/atom
校正后总能量
-17.6419
eV
原始总能量
-17.6419
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0934
eV
费米能级态密度
1.0572
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_4_spg107

分解产物

CaAl3Ga

计算时间

2023-07-02 17:39:12.214514

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: agm005808086).

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 agm005808086
data_agm005808086
_cell_length_a     4.30490
_cell_length_b     4.30473
_cell_length_c     6.35269
_cell_angle_alpha  70.16402
_cell_angle_beta   70.13184
_cell_angle_gamma  89.87435
_cell_volume       103.29305
_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
  Ca1 Ca 0.40370 0.20720 0.89744 1.00000
  Al1 Al 0.65113 0.95339 0.40503 1.00000
  Al2 Al 0.14942 0.45406 0.40498 1.00000
  Al3 Al 0.78849 0.59246 0.12750 1.00000
  Ga1 Ga 0.01503 0.81807 0.67617 1.00000
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