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Y2Ga8Ag5Ge2

Alexandria ALEX

Alex-ID: agm009236972 · 空间群: Cmmm (#65)

基础信息

化学式
Y2Ga8Ag5Ge2
Alex-ID
agm009236972
元素数
4
位点数
17
空间群
Cmmm (#65)
晶系
orthorhombic
体积
330.87
ų
晶胞参数 a
20.9047
Å
晶胞参数 b
20.9047
Å
晶胞参数 c
3.1991
Å
α 角
90.00
°
β 角
90.00
°
γ 角
166.31
°

组成

元素组成(原子分数)
组成信息
化学式
Y2Ga8Ag5Ge2
Y
2.00 · 11.8%
Ga
8.00 · 47.1%
Ag
5.00 · 29.4%
Ge
2.00 · 11.8%

能量与稳定性

凸包上方能量
0.1074
eV/atom
形成能
-0.1707
eV/atom
校正后总能量
-63.5534
eV
原始总能量
-63.5534
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
6.0442
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5D8_8_spg65

分解产物

YAgGe Ga4Ag3 Y12Ga9Ge11 Ge

计算时间

2024-05-29 03:34:50.534728

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: agm009236972).

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 agm009236972
data_agm009236972
_cell_length_a     20.90466
_cell_length_b     20.90466
_cell_length_c     3.19910
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.30985
_cell_volume       330.87089
_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 0.70712 0.29288 0.50000 1.00000
  Y2 Y 0.29288 0.70712 0.50000 1.00000
  Ga1 Ga 0.63930 0.36070 0.00000 1.00000
  Ga2 Ga 0.36070 0.63930 0.00000 1.00000
  Ga3 Ga 0.88274 0.11726 0.50000 1.00000
  Ga4 Ga 0.11726 0.88274 0.50000 1.00000
  Ga5 Ga 0.94753 0.05247 0.50000 1.00000
  Ga6 Ga 0.05247 0.94753 0.50000 1.00000
  Ga7 Ga 0.53260 0.46740 0.00000 1.00000
  Ga8 Ga 0.46740 0.53260 0.00000 1.00000
  Ag1 Ag 0.83067 0.16933 0.00000 1.00000
  Ag2 Ag 0.16933 0.83067 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ag4 Ag 0.58548 0.41452 0.50000 1.00000
  Ag5 Ag 0.41452 0.58548 0.50000 1.00000
  Ge1 Ge 0.76831 0.23169 0.00000 1.00000
  Ge2 Ge 0.23169 0.76831 0.00000 1.00000
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