导航

HEAS Data Platform · 材料科学计算数据库

Ac4GaTc

Alexandria ALEX

Alex-ID: agm005807556 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Ac4GaTc
Alex-ID
agm005807556
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
412.70
ų
晶胞参数 a
6.7581
Å
晶胞参数 b
8.6497
Å
晶胞参数 c
8.6497
Å
α 角
111.91
°
β 角
105.44
°
γ 角
105.44
°

组成

元素组成（原子分数）
组成信息
化学式
Ac4GaTc
Ac
8.00 · 66.7%
Ga
2.00 · 16.7%
Tc
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0643
eV/atom
形成能
-0.1094
eV/atom
校正后总能量
-60.9712
eV
原始总能量
-60.9712
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
11.5284
总磁矩
0.0003
μB

其他信息

原型 ID

ABC4_1160_spg15

分解产物

Ac5Ga3 Ac Tc

计算时间

2023-07-28 10:33:06.855887

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: agm005807556).

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 agm005807556
data_agm005807556
_cell_length_a     6.75808
_cell_length_b     8.64969
_cell_length_c     8.64970
_cell_angle_alpha  111.90880
_cell_angle_beta   105.43556
_cell_angle_gamma  105.43555
_cell_volume       412.70359
_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
  Ac1 Ac 0.81216 0.64373 0.78278 1.00000
  Ac2 Ac 0.07801 0.94722 0.29098 1.00000
  Ac3 Ac 0.68784 0.21722 0.35627 1.00000
  Ac4 Ac 0.42199 0.70902 0.05278 1.00000
  Ac5 Ac 0.57801 0.29098 0.94722 1.00000
  Ac6 Ac 0.31216 0.78278 0.64373 1.00000
  Ac7 Ac 0.92199 0.05278 0.70902 1.00000
  Ac8 Ac 0.18784 0.35627 0.21722 1.00000
  Ga1 Ga 0.75000 0.62522 0.37478 1.00000
  Ga2 Ga 0.25000 0.37478 0.62522 1.00000
  Tc1 Tc 0.25000 0.00057 0.99944 1.00000
  Tc2 Tc 0.75000 0.99943 0.00056 1.00000
获取直接链接