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Ac2GaTcGe6

Alexandria ALEX

Alex-ID: agm004965482 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ac2GaTcGe6
Alex-ID
agm004965482
元素数
4
位点数
20
空间群
R-3m (#166)
晶系
trigonal
体积
445.94
ų
晶胞参数 a
6.5281
Å
晶胞参数 b
6.5281
Å
晶胞参数 c
12.6573
Å
α 角
75.06
°
β 角
75.06
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac2GaTcGe6
Ac
4.00 · 20.0%
Ga
2.00 · 10.0%
Tc
2.00 · 10.0%
Ge
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1615
eV/atom
形成能
-0.3018
eV/atom
校正后总能量
-104.6678
eV
原始总能量
-104.6678
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0363
eV
费米能级态密度
10.7946
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_394_spg166

分解产物

AcGe2 GaTcGe Ge

计算时间

2022-07-23 09:00:43.741149

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: agm004965482).

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 agm004965482
data_agm004965482
_cell_length_a     6.52806
_cell_length_b     6.52806
_cell_length_c     12.65731
_cell_angle_alpha  75.05587
_cell_angle_beta   75.05587
_cell_angle_gamma  60.00000
_cell_volume       445.94189
_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 0.88963 0.88963 0.33110 1.00000
  Ac2 Ac 0.11037 0.11037 0.66890 1.00000
  Ac3 Ac 0.71191 0.71191 0.86428 1.00000
  Ac4 Ac 0.28809 0.28809 0.13572 1.00000
  Ga1 Ga 0.57226 0.57226 0.28321 1.00000
  Ga2 Ga 0.42774 0.42774 0.71679 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.93626 0.33018 0.40339 1.00000
  Ge2 Ge 0.33018 0.93626 0.40339 1.00000
  Ge3 Ge 0.33018 0.33018 0.40339 1.00000
  Ge4 Ge 0.06374 0.66982 0.59661 1.00000
  Ge5 Ge 0.66982 0.06374 0.59661 1.00000
  Ge6 Ge 0.66982 0.66982 0.59661 1.00000
  Ge7 Ge 0.65088 0.23020 0.88871 1.00000
  Ge8 Ge 0.23020 0.65088 0.88871 1.00000
  Ge9 Ge 0.23020 0.23020 0.88871 1.00000
  Ge10 Ge 0.34912 0.76980 0.11129 1.00000
  Ge11 Ge 0.76980 0.34912 0.11129 1.00000
  Ge12 Ge 0.76980 0.76980 0.11129 1.00000
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