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Ga4Pb3Au4

Alexandria ALEX

Alex-ID: agm005708032 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ga4Pb3Au4
Alex-ID
agm005708032
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
250.21
ų
晶胞参数 a
4.4940
Å
晶胞参数 b
4.0295
Å
晶胞参数 c
14.1431
Å
α 角
98.19
°
β 角
99.14
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ga4Pb3Au4
Ga
4.00 · 36.4%
Pb
3.00 · 27.3%
Au
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0625
eV/atom
形成能
-0.1107
eV/atom
校正后总能量
-37.5693
eV
原始总能量
-37.5693
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0687
eV
费米能级态密度
4.3674
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_0_spg71

分解产物

Pb2Au Ga2Au GaAu

计算时间

2023-06-29 19:59:00.634305

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: agm005708032).

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 agm005708032
data_agm005708032
_cell_length_a     4.49398
_cell_length_b     4.02952
_cell_length_c     14.14306
_cell_angle_alpha  98.18998
_cell_angle_beta   99.14168
_cell_angle_gamma  90.00000
_cell_volume       250.21186
_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
  Ga1 Ga 0.25544 0.25544 0.51087 1.00000
  Ga2 Ga 0.09598 0.59598 0.19196 1.00000
  Ga3 Ga 0.90402 0.40402 0.80804 1.00000
  Ga4 Ga 0.74456 0.74456 0.48913 1.00000
  Pb1 Pb 0.35883 0.85883 0.71766 1.00000
  Pb2 Pb 0.64117 0.14117 0.28234 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.80863 0.30863 0.61726 1.00000
  Au2 Au 0.44950 0.44950 0.89899 1.00000
  Au3 Au 0.55050 0.55050 0.10101 1.00000
  Au4 Au 0.19137 0.69137 0.38274 1.00000
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