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Ta5PPt

Alexandria ALEX

Alex-ID: agm005517618 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Ta5PPt
Alex-ID
agm005517618
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
249.85
ų
晶胞参数 a
6.0138
Å
晶胞参数 b
6.0138
Å
晶胞参数 c
14.5036
Å
α 角
90.00
°
β 角
90.00
°
γ 角
151.55
°

组成

元素组成（原子分数）
组成信息
化学式
Ta5PPt
P
2.00 · 14.3%
Pt
2.00 · 14.3%
Ta
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.3944
eV/atom
形成能
-0.1564
eV/atom
校正后总能量
-143.7112
eV
原始总能量
-143.7112
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
14.6146
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_216_spg63

分解产物

Ta11Pt4 Ta3P TaPt

计算时间

2023-06-19 11:45:12

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: agm005517618).

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 agm005517618
data_agm005517618
_cell_length_a     6.01376
_cell_length_b     6.01376
_cell_length_c     14.50357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.55363
_cell_volume       249.85041
_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
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.47867 0.52133 0.25000 1.00000
  Pt2 Pt 0.52133 0.47867 0.75000 1.00000
  Ta1 Ta 0.12019 0.87981 0.13600 1.00000
  Ta2 Ta 0.87981 0.12019 0.63600 1.00000
  Ta3 Ta 0.12019 0.87981 0.36400 1.00000
  Ta4 Ta 0.87981 0.12019 0.86400 1.00000
  Ta5 Ta 0.65814 0.34186 0.56292 1.00000
  Ta6 Ta 0.34186 0.65814 0.06292 1.00000
  Ta7 Ta 0.65814 0.34186 0.93708 1.00000
  Ta8 Ta 0.34186 0.65814 0.43708 1.00000
  Ta9 Ta 0.21826 0.78174 0.75000 1.00000
  Ta10 Ta 0.78174 0.21826 0.25000 1.00000
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