导航

HEAS Data Platform · 材料科学计算数据库

Th3Al7Ga4

Alexandria ALEX

Alex-ID: agm009753226 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Th3Al7Ga4
Alex-ID
agm009753226
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
282.58
ų
晶胞参数 a
8.4438
Å
晶胞参数 b
8.4438
Å
晶胞参数 c
10.0681
Å
α 角
54.27
°
β 角
54.27
°
γ 角
29.60
°

组成

元素组成（原子分数）
组成信息
化学式
Th3Al7Ga4
Th
3.00 · 21.4%
Al
7.00 · 50.0%
Ga
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0183
eV/atom
形成能
-0.3741
eV/atom
校正后总能量
-65.8403
eV
原始总能量
-65.8403
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
7.9950
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_31_spg12

分解产物

ThAl3 Al19Ga ThGa3

计算时间

2024-03-10 01:27:42.496686

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: agm009753226).

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 agm009753226
data_agm009753226
_cell_length_a     8.44376
_cell_length_b     8.44376
_cell_length_c     10.06814
_cell_angle_alpha  54.26531
_cell_angle_beta   54.26531
_cell_angle_gamma  29.60160
_cell_volume       282.57668
_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
  Th1 Th 0.31697 0.31697 0.18912 1.00000
  Th2 Th 0.68303 0.68303 0.81088 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.33423 0.33423 0.52294 1.00000
  Al2 Al 0.49253 0.49253 0.79366 1.00000
  Al3 Al 0.85407 0.85407 0.91629 1.00000
  Al4 Al 0.66577 0.66577 0.47706 1.00000
  Al5 Al 0.14593 0.14593 0.08371 1.00000
  Al6 Al 0.00000 0.00000 0.00000 1.00000
  Al7 Al 0.50747 0.50747 0.20634 1.00000
  Ga1 Ga 0.66443 0.66443 0.21736 1.00000
  Ga2 Ga 0.33557 0.33557 0.78264 1.00000
  Ga3 Ga 0.86948 0.86948 0.35476 1.00000
  Ga4 Ga 0.13052 0.13052 0.64524 1.00000
获取直接链接