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La3(AgAu)4

Alexandria ALEX

Alex-ID: agm003380705 · 空间群: Immm (#71)

基础信息

化学式
La3(AgAu)4
Alex-ID
agm003380705
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
261.19
ų
晶胞参数 a
3.7360
Å
晶胞参数 b
4.5931
Å
晶胞参数 c
15.5078
Å
α 角
81.51
°
β 角
83.01
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
La3(AgAu)4
La
3.00 · 27.3%
Ag
4.00 · 36.4%
Au
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0416
eV/atom
形成能
-0.5037
eV/atom
校正后总能量
-44.8380
eV
原始总能量
-44.8380
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
6.8564
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_25_spg71

分解产物

LaAgAu LaAu2 Ag

计算时间

2022-02-09 01:15:52.636631

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: agm003380705).

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 agm003380705
data_agm003380705
_cell_length_a     3.73597
_cell_length_b     4.59305
_cell_length_c     15.50781
_cell_angle_alpha  81.50882
_cell_angle_beta   83.01353
_cell_angle_gamma  89.97859
_cell_volume       261.19331
_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
  La1 La 0.14312 0.64316 0.71259 1.00000
  La2 La 0.85691 0.35688 0.28739 1.00000
  La3 La 0.00000 0.99999 0.00004 1.00000
  Ag1 Ag 0.59517 0.09522 0.80894 1.00000
  Ag2 Ag 0.25700 0.25750 0.48545 1.00000
  Ag3 Ag 0.74305 0.74256 0.51449 1.00000
  Ag4 Ag 0.40485 0.90481 0.19106 1.00000
  Au1 Au 0.54624 0.54616 0.90734 1.00000
  Au2 Au 0.45378 0.45384 0.09271 1.00000
  Au3 Au 0.31498 0.81452 0.37192 1.00000
  Au4 Au 0.68504 0.18552 0.62806 1.00000
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