导航

HEAS Data Platform · 材料科学计算数据库

Y8Ni2Pd

Alexandria ALEX

Alex-ID: agm003528045 · 空间群: C2/m (#12)

基础信息

化学式
Y8Ni2Pd
Alex-ID
agm003528045
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
282.66
ų
晶胞参数 a
5.0533
Å
晶胞参数 b
6.6626
Å
晶胞参数 c
9.0804
Å
α 角
105.08
°
β 角
106.16
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y8Ni2Pd
Y
8.00 · 72.7%
Ni
2.00 · 18.2%
Pd
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0561
eV/atom
形成能
-0.2879
eV/atom
校正后总能量
-71.6324
eV
原始总能量
-71.6324
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
13.0717
总磁矩
0.0004
μB

其他信息

原型 ID

AB2C8_277_spg12

分解产物

Y3Pd Y3Ni YPd

计算时间

2022-03-16 02:19:52.773115

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: agm003528045).

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 agm003528045
data_agm003528045
_cell_length_a     5.05331
_cell_length_b     6.66256
_cell_length_c     9.08040
_cell_angle_alpha  105.08277
_cell_angle_beta   106.15600
_cell_angle_gamma  90.00000
_cell_volume       282.66372
_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
  Y1 Y 0.40826 0.54252 0.81651 1.00000
  Y2 Y 0.67339 0.98507 0.34679 1.00000
  Y3 Y 0.79835 0.66356 0.59670 1.00000
  Y4 Y 0.96252 0.21301 0.92503 1.00000
  Y5 Y 0.20165 0.33644 0.40330 1.00000
  Y6 Y 0.32661 0.01493 0.65321 1.00000
  Y7 Y 0.59174 0.45748 0.18349 1.00000
  Y8 Y 0.03748 0.78699 0.07497 1.00000
  Ni1 Ni 0.81511 0.27015 0.63022 1.00000
  Ni2 Ni 0.18489 0.72985 0.36978 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
获取直接链接