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Na12Au4S

Alexandria ALEX

Alex-ID: agm099487581 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Na12Au4S
Alex-ID
agm099487581
元素数
3
位点数
17
空间群
P4/mmm (#123)
晶系
tetragonal
体积
461.46
ų
晶胞参数 a
9.6244
Å
晶胞参数 b
9.6244
Å
晶胞参数 c
4.9818
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Na12Au4S
Na
12.00 · 70.6%
Au
4.00 · 23.5%
S
1.00 · 5.9%

能量与稳定性

凸包上方能量
0.1249
eV/atom
形成能
-0.3021
eV/atom
校正后总能量
-38.2004
eV
原始总能量
-37.5370
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
2.9469
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C12_559_spg1

分解产物

Na3Au Na2Au Na2S

计算时间

2025-04-16 11:32:37

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: agm099487581).

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 agm099487581
data_agm099487581
_cell_length_a     9.62436
_cell_length_b     9.62436
_cell_length_c     4.98184
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       461.45938
_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
  Na1 Na 0.50000 0.23171 0.50000 1.00000
  Na2 Na 0.00000 0.24315 0.50000 1.00000
  Na3 Na 0.50000 0.76829 0.50000 1.00000
  Na4 Na 0.00000 0.75685 0.50000 1.00000
  Na5 Na 0.23171 0.50000 0.50000 1.00000
  Na6 Na 0.76829 0.50000 0.50000 1.00000
  Na7 Na 0.24315 0.00000 0.50000 1.00000
  Na8 Na 0.75685 0.00000 0.50000 1.00000
  Na9 Na 0.50000 0.50000 0.00000 1.00000
  Na10 Na 0.00000 0.50000 0.00000 1.00000
  Na11 Na 0.50000 0.00000 0.00000 1.00000
  Na12 Na 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.22798 0.22798 0.00000 1.00000
  Au2 Au 0.77202 0.22798 0.00000 1.00000
  Au3 Au 0.22798 0.77202 0.00000 1.00000
  Au4 Au 0.77202 0.77202 0.00000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
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