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LaPd3Au

Alexandria ALEX

Alex-ID: agm005772487 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
LaPd3Au
Alex-ID
agm005772487
元素数
3
位点数
10
空间群
Imma (#74)
晶系
orthorhombic
体积
201.26
ų
晶胞参数 a
5.4323
Å
晶胞参数 b
6.7101
Å
晶胞参数 c
6.7101
Å
α 角
71.79
°
β 角
66.12
°
γ 角
66.12
°

组成

元素组成（原子分数）
组成信息
化学式
LaPd3Au
La
2.00 · 20.0%
Pd
6.00 · 60.0%
Au
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0888
eV/atom
形成能
-0.6070
eV/atom
校正后总能量
-53.6369
eV
原始总能量
-53.6369
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0465
eV
费米能级态密度
4.3533
总磁矩
-0.0004
μB

其他信息

原型 ID

ABC3_4968_spg74

分解产物

LaPd3Au2 La4Pd12Au

计算时间

2023-07-05 08:57:51.279541

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: agm005772487).

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 agm005772487
data_agm005772487
_cell_length_a     5.43227
_cell_length_b     6.71008
_cell_length_c     6.71008
_cell_angle_alpha  71.79029
_cell_angle_beta   66.12237
_cell_angle_gamma  66.12238
_cell_volume       201.25510
_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 0.00660 0.74340 0.24340 1.00000
  La2 La 0.99340 0.25660 0.75660 1.00000
  Pd1 Pd 0.50000 0.69113 0.80887 1.00000
  Pd2 Pd 1.00000 0.69113 0.80887 1.00000
  Pd3 Pd 0.00000 0.30887 0.19113 1.00000
  Pd4 Pd 0.50000 0.30887 0.19113 1.00000
  Pd5 Pd 0.70512 0.04488 0.54488 1.00000
  Pd6 Pd 0.29488 0.95512 0.45512 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
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