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SrSmAu4

Alexandria ALEX

Alex-ID: agm013308043 · 空间群: Immm (#71)

基础信息

化学式
SrSmAu4
Alex-ID
agm013308043
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
148.01
ų
晶胞参数 a
6.1271
Å
晶胞参数 b
6.1271
Å
晶胞参数 c
6.1271
Å
α 角
135.59
°
β 角
104.04
°
γ 角
92.46
°

组成

元素组成(原子分数)
组成信息
化学式
SrSmAu4
Sr
1.00 · 16.7%
Sm
1.00 · 16.7%
Au
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0435
eV/atom
形成能
-0.7278
eV/atom
校正后总能量
-23.8894
eV
原始总能量
-23.8894
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
3.6676
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_510_spg12

分解产物

SmAu2 SrAu2

计算时间

2024-11-09 01:31:15.712605

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: agm013308043).

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 agm013308043
data_agm013308043
_cell_length_a     6.12715
_cell_length_b     6.12715
_cell_length_c     6.12715
_cell_angle_alpha  135.59074
_cell_angle_beta   104.04475
_cell_angle_gamma  92.46223
_cell_volume       148.01450
_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 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.55517 0.33552 0.21965 1.00000
  Au2 Au 0.44483 0.66448 0.78035 1.00000
  Au3 Au 0.11587 0.33552 0.78035 1.00000
  Au4 Au 0.88413 0.66448 0.21965 1.00000
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