导航

HEAS Data Platform · 材料科学计算数据库

Tm12Ni6Pd

Alexandria ALEX

Alex-ID: agm006129658 · 空间群: Im-3 (#204)

Alexandria Database API

基础信息

化学式
Tm12Ni6Pd
Alex-ID
agm006129658
元素数
3
位点数
19
空间群
Im-3 (#204)
晶系
cubic
体积
424.64
ų
晶胞参数 a
8.2013
Å
晶胞参数 b
8.2013
Å
晶胞参数 c
8.2013
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Tm12Ni6Pd
Tm
12.00 · 63.2%
Ni
6.00 · 31.6%
Pd
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.0403
eV/atom
形成能
-0.3927
eV/atom
校正后总能量
-101.0163
eV
原始总能量
-101.0163
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
24.6880
总磁矩
0.0011
μB

其他信息

原型 ID

AB6C12_79_spg148

分解产物

Tm2Pd Tm3Ni TmNi

计算时间

2023-08-26 02:04:03.885481

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: agm006129658).

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 agm006129658
data_agm006129658
_cell_length_a     8.20127
_cell_length_b     8.20127
_cell_length_c     8.20127
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       424.64109
_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
  Tm1 Tm 0.29950 0.11407 0.81457 1.00000
  Tm2 Tm 0.29950 0.48492 0.18543 1.00000
  Tm3 Tm 0.70050 0.51508 0.81457 1.00000
  Tm4 Tm 0.70050 0.88593 0.18543 1.00000
  Tm5 Tm 0.11407 0.81457 0.29950 1.00000
  Tm6 Tm 0.48492 0.18543 0.29950 1.00000
  Tm7 Tm 0.51508 0.81457 0.70050 1.00000
  Tm8 Tm 0.88593 0.18543 0.70050 1.00000
  Tm9 Tm 0.81457 0.29950 0.11407 1.00000
  Tm10 Tm 0.18543 0.29950 0.48492 1.00000
  Tm11 Tm 0.81457 0.70050 0.51508 1.00000
  Tm12 Tm 0.18543 0.70050 0.88593 1.00000
  Ni1 Ni 0.37339 0.50000 0.87339 1.00000
  Ni2 Ni 0.62661 0.50000 0.12661 1.00000
  Ni3 Ni 0.50000 0.87339 0.37339 1.00000
  Ni4 Ni 0.50000 0.12661 0.62661 1.00000
  Ni5 Ni 0.87339 0.37339 0.50000 1.00000
  Ni6 Ni 0.12661 0.62661 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
获取直接链接