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Ti8Si2Sb4Pd

Alexandria ALEX

Alex-ID: agm020107007 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式
Ti8Si2Sb4Pd
Alex-ID
agm020107007
元素数
4
位点数
15
空间群
I-42m (#121)
晶系
tetragonal
体积
267.74
ų
晶胞参数 a
7.7307
Å
晶胞参数 b
7.7307
Å
晶胞参数 c
7.7307
Å
α 角
96.01
°
β 角
96.01
°
γ 角
142.23
°

组成

元素组成（原子分数）
组成信息
化学式
Ti8Si2Sb4Pd
Ti
8.00 · 53.3%
Si
2.00 · 13.3%
Sb
4.00 · 26.7%
Pd
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6559
eV/atom
校正后总能量
-105.5270
eV
原始总能量
-105.5270
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0157
eV
费米能级态密度
14.9439
总磁矩
0.0008
μB

其他信息

原型 ID

AB2C4D8_128_spg121

分解产物

Ti8Si2Sb4Pd

计算时间

2024-10-02 05:05:48.920905

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: agm020107007).

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 agm020107007
data_agm020107007
_cell_length_a     7.73067
_cell_length_b     7.73067
_cell_length_c     7.73067
_cell_angle_alpha  96.01340
_cell_angle_beta   96.01340
_cell_angle_gamma  142.23019
_cell_volume       267.74468
_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
  Ti1 Ti 0.82387 0.03899 0.37350 1.00000
  Ti2 Ti 0.66549 0.45038 0.62650 1.00000
  Ti3 Ti 0.33451 0.96101 0.78488 1.00000
  Ti4 Ti 0.17613 0.54962 0.21512 1.00000
  Ti5 Ti 0.54962 0.17613 0.21512 1.00000
  Ti6 Ti 0.96101 0.33451 0.78488 1.00000
  Ti7 Ti 0.45038 0.66549 0.62650 1.00000
  Ti8 Ti 0.03899 0.82387 0.37350 1.00000
  Si1 Si 0.50000 0.00000 0.50000 1.00000
  Si2 Si 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.93453 0.63076 0.00000 1.00000
  Sb2 Sb 0.63076 0.93453 0.00000 1.00000
  Sb3 Sb 0.36924 0.36924 0.30377 1.00000
  Sb4 Sb 0.06547 0.06547 0.69623 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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