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Te2PPt

Alexandria ALEX

Alex-ID: agm004442467 · 空间群: Pm (#6)

基础信息

化学式
Te2PPt
Alex-ID
agm004442467
元素数
3
位点数
8
空间群
Pm (#6)
晶系
monoclinic
体积
205.81
ų
晶胞参数 a
6.1167
Å
晶胞参数 b
8.6931
Å
晶胞参数 c
3.9809
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.51
°

组成

元素组成(原子分数)
组成信息
化学式
Te2PPt
P
2.00 · 25.0%
Te
4.00 · 50.0%
Pt
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1804
eV/atom
形成能
-0.2207
eV/atom
校正后总能量
-37.3285
eV
原始总能量
-37.3285
eV

电子结构

间接带隙
0.1318
eV
直接带隙
0.4014
eV
费米能级态密度
0.6075
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_10853_spg1

分解产物

Te2Pt P2Pt Te

计算时间

2022-04-29 09:45:52.364747

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: agm004442467).

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 agm004442467
data_agm004442467
_cell_length_a     6.11666
_cell_length_b     8.69306
_cell_length_c     3.98091
_cell_angle_alpha  89.99811
_cell_angle_beta   89.99885
_cell_angle_gamma  103.51361
_cell_volume       205.81472
_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 0.56498 0.44190 0.44652 1.00000
  P2 P 0.76241 0.25941 0.44657 1.00000
  Te1 Te 0.16460 0.14562 0.94658 1.00000
  Te2 Te 0.68144 0.64000 0.94649 1.00000
  Te3 Te 0.16304 0.57224 0.94654 1.00000
  Te4 Te 0.46436 0.91247 0.44660 1.00000
  Pt1 Pt 0.16194 0.36072 0.44656 1.00000
  Pt2 Pt 0.62131 0.11831 0.94659 1.00000
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