导航

HEAS Data Platform · 材料科学计算数据库

YGa2Ag3

Alexandria ALEX

Alex-ID: agm005669816 · 空间群: Immm (#71)

基础信息

化学式
YGa2Ag3
Alex-ID
agm005669816
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
240.60
ų
晶胞参数 a
4.3875
Å
晶胞参数 b
8.2344
Å
晶胞参数 c
8.2344
Å
α 角
58.11
°
β 角
74.55
°
γ 角
74.55
°

组成

元素组成(原子分数)
组成信息
化学式
YGa2Ag3
Y
2.00 · 16.7%
Ga
4.00 · 33.3%
Ag
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0941
eV/atom
形成能
-0.2371
eV/atom
校正后总能量
-44.9964
eV
原始总能量
-44.9964
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0591
eV
费米能级态密度
5.3225
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_848_spg71

分解产物

YGa2 Ag

计算时间

2023-08-29 15:52:23.183469

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: agm005669816).

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 agm005669816
data_agm005669816
_cell_length_a     4.38755
_cell_length_b     8.23444
_cell_length_c     8.23438
_cell_angle_alpha  58.11429
_cell_angle_beta   74.55244
_cell_angle_gamma  74.55244
_cell_volume       240.59551
_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
  Y1 Y 0.86688 0.13347 0.13342 1.00000
  Y2 Y 0.13312 0.86653 0.86658 1.00000
  Ga1 Ga 0.50000 0.15439 0.84560 1.00000
  Ga2 Ga 0.50000 0.84561 0.15440 1.00000
  Ga3 Ga 0.80854 0.69229 0.69229 1.00000
  Ga4 Ga 0.19146 0.30771 0.30771 1.00000
  Ag1 Ag 0.32710 0.47416 0.87341 1.00000
  Ag2 Ag 0.00002 0.32993 0.67002 1.00000
  Ag3 Ag 0.67292 0.12654 0.52584 1.00000
  Ag4 Ag 0.32708 0.87346 0.47416 1.00000
  Ag5 Ag 0.99998 0.67007 0.32998 1.00000
  Ag6 Ag 0.67290 0.52584 0.12659 1.00000
获取直接链接