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SrAl2GaAu5

Alexandria ALEX

Alex-ID: agm005178487 · 空间群: Immm (#71)

基础信息

化学式
SrAl2GaAu5
Alex-ID
agm005178487
元素数
4
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
199.26
ų
晶胞参数 a
4.8247
Å
晶胞参数 b
6.0637
Å
晶胞参数 c
7.8358
Å
α 角
112.76
°
β 角
107.93
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SrAl2GaAu5
Sr
1.00 · 11.1%
Al
2.00 · 22.2%
Ga
1.00 · 11.1%
Au
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1587
eV/atom
形成能
-0.3430
eV/atom
校正后总能量
-31.6836
eV
原始总能量
-31.6836
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0529
eV
费米能级态密度
3.7144
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_40_spg71

分解产物

Sr2(AlAu3)3 AlAu Sr2(GaAu2)3

计算时间

2023-01-06 13:04:22.373025

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: agm005178487).

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 agm005178487
data_agm005178487
_cell_length_a     4.82466
_cell_length_b     6.06374
_cell_length_c     7.83583
_cell_angle_alpha  112.76324
_cell_angle_beta   107.93024
_cell_angle_gamma  90.00000
_cell_volume       199.25697
_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
  Sr1 Sr 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.18676 0.18676 0.37352 1.00000
  Al2 Al 0.81324 0.81324 0.62648 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.66636 0.91892 0.33271 1.00000
  Au2 Au 0.33364 0.08108 0.66729 1.00000
  Au3 Au 0.33364 0.58621 0.66729 1.00000
  Au4 Au 0.66636 0.41379 0.33271 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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