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Ac2Mg12Ag5

Alexandria ALEX

Alex-ID: agm005678650 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ac2Mg12Ag5
Alex-ID
agm005678650
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
440.67
ų
晶胞参数 a
7.6635
Å
晶胞参数 b
7.6635
Å
晶胞参数 c
7.6635
Å
α 角
82.96
°
β 角
82.96
°
γ 角
82.96
°

组成

元素组成（原子分数）
组成信息
化学式
Ac2Mg12Ag5
Ac
2.00 · 10.5%
Mg
12.00 · 63.2%
Ag
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.0390
eV/atom
形成能
-0.1649
eV/atom
校正后总能量
-44.7414
eV
原始总能量
-44.7414
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
12.4408
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_274_spg166

分解产物

AcMg3Ag2 Mg2Ag AcMg9Ag2

计算时间

2023-06-25 22:50:50.545687

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: agm005678650).

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 agm005678650
data_agm005678650
_cell_length_a     7.66352
_cell_length_b     7.66352
_cell_length_c     7.66352
_cell_angle_alpha  82.96268
_cell_angle_beta   82.96267
_cell_angle_gamma  82.96267
_cell_volume       440.67120
_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 0.65684 0.65684 0.65684 1.00000
  Ac2 Ac 0.34316 0.34316 0.34316 1.00000
  Mg1 Mg 0.28900 0.71100 1.00000 1.00000
  Mg2 Mg 0.71100 0.00000 0.28900 1.00000
  Mg3 Mg 1.00000 0.28900 0.71100 1.00000
  Mg4 Mg 0.71100 0.28900 0.00000 1.00000
  Mg5 Mg 0.28900 1.00000 0.71100 1.00000
  Mg6 Mg 0.00000 0.71100 0.28900 1.00000
  Mg7 Mg 0.33995 0.33995 0.86684 1.00000
  Mg8 Mg 0.33995 0.86684 0.33995 1.00000
  Mg9 Mg 0.86684 0.33995 0.33995 1.00000
  Mg10 Mg 0.66005 0.13316 0.66005 1.00000
  Mg11 Mg 0.66005 0.66005 0.13316 1.00000
  Mg12 Mg 0.13316 0.66005 0.66005 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.00000 1.00000
  Ag4 Ag 0.90027 0.90027 0.90027 1.00000
  Ag5 Ag 0.09973 0.09973 0.09973 1.00000
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