导航

HEAS Data Platform · 材料科学计算数据库

Y8Tc2Pd

Alexandria ALEX

Alex-ID: agm006015686 · 空间群: Cm (#8)

基础信息

化学式
Y8Tc2Pd
Alex-ID
agm006015686
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
301.02
ų
晶胞参数 a
5.8544
Å
晶胞参数 b
7.6740
Å
晶胞参数 c
7.6740
Å
α 角
112.57
°
β 角
100.41
°
γ 角
100.41
°

组成

元素组成(原子分数)
组成信息
化学式
Y8Tc2Pd
Y
8.00 · 72.7%
Tc
2.00 · 18.2%
Pd
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0937
eV/atom
形成能
-0.1418
eV/atom
校正后总能量
-79.1894
eV
原始总能量
-79.1893
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0322
eV
费米能级态密度
9.5158
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_281_spg12

分解产物

Y3Pd Y3Tc YPd

计算时间

2023-10-01 21:27:22

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: agm006015686).

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 agm006015686
data_agm006015686
_cell_length_a     5.85435
_cell_length_b     7.67404
_cell_length_c     7.67404
_cell_angle_alpha  112.56808
_cell_angle_beta   100.41284
_cell_angle_gamma  100.41284
_cell_volume       301.01708
_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 0.58516 0.34336 0.07936 1.00000
  Y2 Y 0.58516 0.07936 0.34336 1.00000
  Y3 Y 0.18623 0.37202 0.37202 1.00000
  Y4 Y 0.98883 0.22108 0.78546 1.00000
  Y5 Y 0.98883 0.78546 0.22108 1.00000
  Y6 Y 0.79285 0.63052 0.63052 1.00000
  Y7 Y 0.39080 0.92840 0.66565 1.00000
  Y8 Y 0.39080 0.66565 0.92840 1.00000
  Tc1 Tc 0.48885 0.69462 0.31453 1.00000
  Tc2 Tc 0.48885 0.31453 0.69462 1.00000
  Pd1 Pd 0.11332 0.99892 0.99892 1.00000
获取直接链接