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Ti3Pd3Au

Alexandria ALEX

Alex-ID: agm003544153 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Ti3Pd3Au
Alex-ID
agm003544153
元素数
3
位点数
14
空间群
R-3 (#148)
晶系
trigonal
体积
239.70
ų
晶胞参数 a
6.9433
Å
晶胞参数 b
6.9433
Å
晶胞参数 c
7.0022
Å
α 角
60.28
°
β 角
60.28
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ti3Pd3Au
Ti
6.00 · 42.9%
Pd
6.00 · 42.9%
Au
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.3104
eV/atom
形成能
-0.2480
eV/atom
校正后总能量
-88.5528
eV
原始总能量
-88.5528
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
12.6103
总磁矩
3.4410
μB

其他信息

原型 ID

AB3C3_323_spg148

分解产物

TiPdAu Ti3Pd5 Ti2Pd

计算时间

2022-04-04 11:24:42.692709

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: agm003544153).

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 agm003544153
data_agm003544153
_cell_length_a     6.94328
_cell_length_b     6.94328
_cell_length_c     7.00219
_cell_angle_alpha  60.27791
_cell_angle_beta   60.27791
_cell_angle_gamma  60.00000
_cell_volume       239.69565
_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 0.19520 0.69887 0.18967 1.00000
  Ti2 Ti 0.91626 0.19520 0.18967 1.00000
  Ti3 Ti 0.69887 0.91626 0.18967 1.00000
  Ti4 Ti 0.30113 0.08374 0.81033 1.00000
  Ti5 Ti 0.08374 0.80480 0.81033 1.00000
  Ti6 Ti 0.80480 0.30113 0.81033 1.00000
  Pd1 Pd 0.54357 0.74083 0.64695 1.00000
  Pd2 Pd 0.74083 0.06865 0.64695 1.00000
  Pd3 Pd 0.06865 0.54357 0.64695 1.00000
  Pd4 Pd 0.93135 0.45643 0.35305 1.00000
  Pd5 Pd 0.25917 0.93135 0.35305 1.00000
  Pd6 Pd 0.45643 0.25917 0.35305 1.00000
  Au1 Au 0.34817 0.34817 0.95550 1.00000
  Au2 Au 0.65183 0.65183 0.04450 1.00000
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