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Ti6Ni8Pd

Alexandria ALEX

Alex-ID: agm003696383 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Ti6Ni8Pd
Alex-ID
agm003696383
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
208.70
ų
晶胞参数 a
6.9098
Å
晶胞参数 b
6.9098
Å
晶胞参数 c
6.4335
Å
α 角
57.52
°
β 角
57.52
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ti6Ni8Pd
Ti
6.00 · 40.0%
Ni
8.00 · 53.3%
Pd
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.2505
eV/atom
形成能
-0.2011
eV/atom
校正后总能量
-101.8498
eV
原始总能量
-101.8498
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0100
eV
费米能级态密度
15.3822
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_63_spg148

分解产物

TiNi Ti2Pd TiNi3

计算时间

2022-04-13 15:39:33.902929

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: agm003696383).

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 agm003696383
data_agm003696383
_cell_length_a     6.90978
_cell_length_b     6.90978
_cell_length_c     6.43351
_cell_angle_alpha  57.51933
_cell_angle_beta   57.51933
_cell_angle_gamma  60.00000
_cell_volume       208.69678
_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 0.39696 0.12415 0.82913 1.00000
  Ti2 Ti 0.87585 0.35024 0.17087 1.00000
  Ti3 Ti 0.35024 0.60304 0.17087 1.00000
  Ti4 Ti 0.64976 0.39696 0.82913 1.00000
  Ti5 Ti 0.12415 0.64976 0.82913 1.00000
  Ti6 Ti 0.60304 0.87585 0.17087 1.00000
  Ni1 Ni 0.59634 0.15599 0.35649 1.00000
  Ni2 Ni 0.84401 0.10883 0.64351 1.00000
  Ni3 Ni 0.10883 0.40366 0.64351 1.00000
  Ni4 Ni 0.74062 0.74062 0.77813 1.00000
  Ni5 Ni 0.25938 0.25938 0.22187 1.00000
  Ni6 Ni 0.89117 0.59634 0.35649 1.00000
  Ni7 Ni 0.15599 0.89117 0.35649 1.00000
  Ni8 Ni 0.40366 0.84401 0.64351 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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