导航

HEAS Data Platform · 材料科学计算数据库

NiAsPd

Alexandria ALEX

Alex-ID: agm078094904 · 空间群: P2_1/m (#11)

基础信息

化学式
NiAsPd
Alex-ID
agm078094904
元素数
3
位点数
6
空间群
P2_1/m (#11)
晶系
monoclinic
体积
86.09
ų
晶胞参数 a
3.9042
Å
晶胞参数 b
3.7191
Å
晶胞参数 c
5.9941
Å
α 角
90.00
°
β 角
98.43
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NiAsPd
Ni
2.00 · 33.3%
As
2.00 · 33.3%
Pd
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3265
eV/atom
校正后总能量
-33.2298
eV
原始总能量
-33.2298
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0365
eV
费米能级态密度
2.9498
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_5_spg129

分解产物

AsPd3 Ni(AsPd)2 Ni8As3

计算时间

2025-01-09 18:37:17

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: agm078094904).

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 agm078094904
data_agm078094904
_cell_length_a     3.90423
_cell_length_b     3.71906
_cell_length_c     5.99407
_cell_angle_alpha  90.00000
_cell_angle_beta   98.42668
_cell_angle_gamma  90.00000
_cell_volume       86.09457
_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
  Ni1 Ni 0.75045 0.25000 0.50169 1.00000
  Ni2 Ni 0.24955 0.75000 0.49831 1.00000
  As1 As 0.70167 0.75000 0.25023 1.00000
  As2 As 0.29833 0.25000 0.74977 1.00000
  Pd1 Pd 0.80697 0.75000 0.84519 1.00000
  Pd2 Pd 0.19303 0.25000 0.15481 1.00000
获取直接链接