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La5Zn2Pd5

Alexandria ALEX

Alex-ID: agm005666804 · 空间群: C2/m (#12)

基础信息

化学式
La5Zn2Pd5
Alex-ID
agm005666804
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
292.87
ų
晶胞参数 a
4.1230
Å
晶胞参数 b
8.1113
Å
晶胞参数 c
9.3250
Å
α 角
91.83
°
β 角
77.23
°
γ 角
75.28
°

组成

元素组成(原子分数)
组成信息
化学式
La5Zn2Pd5
La
5.00 · 41.7%
Zn
2.00 · 16.7%
Pd
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0610
eV/atom
形成能
-0.7060
eV/atom
校正后总能量
-61.6298
eV
原始总能量
-61.6298
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
7.7606
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_26_spg12

分解产物

LaZnPd LaPd

计算时间

2023-06-19 14:28:52.423989

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: agm005666804).

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 agm005666804
data_agm005666804
_cell_length_a     4.12302
_cell_length_b     8.11135
_cell_length_c     9.32496
_cell_angle_alpha  91.83200
_cell_angle_beta   77.22787
_cell_angle_gamma  75.27665
_cell_volume       292.86638
_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 0.00000 0.50000 0.50000 1.00000
  La2 La 0.67791 0.72368 0.92050 1.00000
  La3 La 0.36870 0.93756 0.32505 1.00000
  La4 La 0.63130 0.06244 0.67495 1.00000
  La5 La 0.32209 0.27632 0.07950 1.00000
  Zn1 Zn 0.38680 0.46583 0.76058 1.00000
  Zn2 Zn 0.61320 0.53417 0.23942 1.00000
  Pd1 Pd 0.70472 0.23299 0.35756 1.00000
  Pd2 Pd 0.93682 0.29288 0.83348 1.00000
  Pd3 Pd 0.06318 0.70712 0.16652 1.00000
  Pd4 Pd 0.29528 0.76701 0.64244 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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