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La2Zn6NiPd

Alexandria ALEX

Alex-ID: agm004931366 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
La2Zn6NiPd
Alex-ID
agm004931366
元素数
4
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
202.88
ų
晶胞参数 a
6.4493
Å
晶胞参数 b
6.7561
Å
晶胞参数 c
6.7568
Å
α 角
56.86
°
β 角
61.54
°
γ 角
89.91
°

组成

元素组成（原子分数）
组成信息
化学式
La2Zn6NiPd
La
2.00 · 20.0%
Zn
6.00 · 60.0%
Ni
1.00 · 10.0%
Pd
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1112
eV/atom
形成能
-0.3315
eV/atom
校正后总能量
-31.8156
eV
原始总能量
-31.8156
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0238
eV
费米能级态密度
6.9632
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D6_413_spg2

分解产物

LaZn4Pd LaZn4 LaZn3Ni2 LaZn2Pd

计算时间

2022-07-27 19:24:31.522338

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: agm004931366).

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 agm004931366
data_agm004931366
_cell_length_a     6.44928
_cell_length_b     6.75614
_cell_length_c     6.75679
_cell_angle_alpha  56.86029
_cell_angle_beta   61.54312
_cell_angle_gamma  89.91172
_cell_volume       202.88338
_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 0.78436 0.21332 0.43253 1.00000
  La2 La 0.21564 0.78668 0.56747 1.00000
  Zn1 Zn 0.24468 0.32746 0.50984 1.00000
  Zn2 Zn 0.67348 0.75418 0.08244 1.00000
  Zn3 Zn 0.24550 0.75540 0.08144 1.00000
  Zn4 Zn 0.75450 0.24459 0.91856 1.00000
  Zn5 Zn 0.32652 0.24581 0.91757 1.00000
  Zn6 Zn 0.75532 0.67254 0.49016 1.00000
  Ni1 Ni 1.00000 1.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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