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Ag12Sb2Au5

Alexandria ALEX

Alex-ID: agm003370366 · 空间群: C2/m (#12)

基础信息

化学式
Ag12Sb2Au5
Alex-ID
agm003370366
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
409.47
ų
晶胞参数 a
6.0438
Å
晶胞参数 b
8.0446
Å
晶胞参数 c
9.2516
Å
α 角
100.01
°
β 角
90.00
°
γ 角
112.06
°

组成

元素组成(原子分数)
组成信息
化学式
Ag12Sb2Au5
Ag
12.00 · 63.2%
Sb
2.00 · 10.5%
Au
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.1683
eV/atom
形成能
0.1332
eV/atom
校正后总能量
-56.3150
eV
原始总能量
-56.3150
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
5.6477
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_29_spg12

分解产物

Ag2Au Ag7Au2 Sb2Au

计算时间

2022-02-06 10:46:16.185430

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: agm003370366).

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 agm003370366
data_agm003370366
_cell_length_a     6.04383
_cell_length_b     8.04456
_cell_length_c     9.25162
_cell_angle_alpha  100.00989
_cell_angle_beta   90.00000
_cell_angle_gamma  112.06430
_cell_volume       409.47202
_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
  Ag1 Ag 0.15355 0.30710 0.36134 1.00000
  Ag2 Ag 0.03432 0.59247 0.87652 1.00000
  Ag3 Ag 0.55815 0.59247 0.87652 1.00000
  Ag4 Ag 0.11755 0.70639 0.37618 1.00000
  Ag5 Ag 0.58885 0.70639 0.37618 1.00000
  Ag6 Ag 0.48054 0.96108 0.64259 1.00000
  Ag7 Ag 0.51946 0.03892 0.35741 1.00000
  Ag8 Ag 0.88245 0.29361 0.62382 1.00000
  Ag9 Ag 0.41115 0.29361 0.62382 1.00000
  Ag10 Ag 0.96568 0.40753 0.12348 1.00000
  Ag11 Ag 0.44185 0.40753 0.12348 1.00000
  Ag12 Ag 0.84645 0.69290 0.63866 1.00000
  Sb1 Sb 0.76412 1.00000 1.00000 1.00000
  Sb2 Sb 0.23588 0.00000 0.00000 1.00000
  Au1 Au 0.29853 0.59706 0.62092 1.00000
  Au2 Au 0.37356 0.74712 0.11949 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.62644 0.25288 0.88051 1.00000
  Au5 Au 0.70147 0.40294 0.37908 1.00000
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