导航

HEAS Data Platform · 材料科学计算数据库

Ac3Ag7Ge4

Alexandria ALEX

Alex-ID: agm005693373 · 空间群: C2/m (#12)

基础信息

化学式
Ac3Ag7Ge4
Alex-ID
agm005693373
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
319.58
ų
晶胞参数 a
4.6315
Å
晶胞参数 b
8.8320
Å
晶胞参数 c
8.8842
Å
α 角
67.91
°
β 角
74.89
°
γ 角
74.80
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3Ag7Ge4
Ac
3.00 · 21.4%
Ag
7.00 · 50.0%
Ge
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0471
eV/atom
形成能
-0.3663
eV/atom
校正后总能量
-55.8810
eV
原始总能量
-55.8810
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0109
eV
费米能级态密度
5.9726
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_31_spg12

分解产物

AcAgGe Ac(AgGe)2 Ag

计算时间

2023-06-29 16:23:45.858419

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: agm005693373).

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 agm005693373
data_agm005693373
_cell_length_a     4.63154
_cell_length_b     8.83200
_cell_length_c     8.88418
_cell_angle_alpha  67.91316
_cell_angle_beta   74.89064
_cell_angle_gamma  74.79922
_cell_volume       319.58139
_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 0.30136 0.19737 0.19992 1.00000
  Ac2 Ac 0.69864 0.80263 0.80008 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.33479 0.81419 0.51624 1.00000
  Ag2 Ag 0.49297 0.20667 0.80738 1.00000
  Ag3 Ag 0.85290 0.38071 0.91348 1.00000
  Ag4 Ag 0.66521 0.18581 0.48376 1.00000
  Ag5 Ag 0.14710 0.61929 0.08652 1.00000
  Ag6 Ag 0.00000 0.00000 0.00000 1.00000
  Ag7 Ag 0.50703 0.79333 0.19262 1.00000
  Ge1 Ge 0.65851 0.46608 0.21690 1.00000
  Ge2 Ge 0.34149 0.53392 0.78310 1.00000
  Ge3 Ge 0.87333 0.91361 0.33973 1.00000
  Ge4 Ge 0.12667 0.08639 0.66027 1.00000
获取直接链接