导航

HEAS Data Platform · 材料科学计算数据库

LaBe2CuPd5

Alexandria ALEX

Alex-ID: agm005170909 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
LaBe2CuPd5
Alex-ID
agm005170909
元素数
4
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
140.09
ų
晶胞参数 a
4.4337
Å
晶胞参数 b
4.4337
Å
晶胞参数 c
7.1265
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LaBe2CuPd5
La
1.00 · 11.1%
Be
2.00 · 22.2%
Cu
1.00 · 11.1%
Pd
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1933
eV/atom
形成能
-0.4360
eV/atom
校正后总能量
-46.4280
eV
原始总能量
-46.4280
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
3.1789
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_196_spg123

分解产物

Be2CuPd3 La2BePd6 BePd Cu

计算时间

2023-01-21 03:34:49.556903

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: agm005170909).

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 agm005170909
data_agm005170909
_cell_length_a     4.43368
_cell_length_b     4.43368
_cell_length_c     7.12654
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.09015
_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 0.00000 0.50000 1.00000
  Be1 Be 0.50000 0.50000 0.16052 1.00000
  Be2 Be 0.50000 0.50000 0.83948 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.20701 1.00000
  Pd2 Pd 0.50000 0.00000 0.20701 1.00000
  Pd3 Pd 0.00000 0.50000 0.79299 1.00000
  Pd4 Pd 0.50000 0.00000 0.79299 1.00000
  Pd5 Pd 0.50000 0.50000 0.50000 1.00000
获取直接链接