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BiPd2Se3

Alexandria ALEX

Alex-ID: agm005697945 · 空间群: R-3m (#166)

基础信息

化学式
BiPd2Se3
Alex-ID
agm005697945
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
275.84
ų
晶胞参数 a
7.1955
Å
晶胞参数 b
7.1949
Å
晶胞参数 c
7.2018
Å
α 角
62.08
°
β 角
62.07
°
γ 角
62.07
°

组成

元素组成(原子分数)
组成信息
化学式
BiPd2Se3
Bi
2.00 · 16.7%
Pd
4.00 · 33.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1029
eV/atom
形成能
-0.2453
eV/atom
校正后总能量
-52.4201
eV
原始总能量
-52.4201
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
7.5125
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_243_spg166

分解产物

BiPdSe PdSe Bi2Se3

计算时间

2023-08-24 21:18:27.594461

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: agm005697945).

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 agm005697945
data_agm005697945
_cell_length_a     7.19549
_cell_length_b     7.19486
_cell_length_c     7.20176
_cell_angle_alpha  62.07507
_cell_angle_beta   62.06965
_cell_angle_gamma  62.06785
_cell_volume       275.84264
_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
  Bi1 Bi 0.78083 0.78087 0.78108 1.00000
  Bi2 Bi 0.21916 0.21913 0.21892 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.75617 0.25380 0.75643 1.00000
  Se2 Se 0.25385 0.75614 0.75643 1.00000
  Se3 Se 0.75618 0.75614 0.25419 1.00000
  Se4 Se 0.74615 0.24386 0.24357 1.00000
  Se5 Se 0.24383 0.74620 0.24357 1.00000
  Se6 Se 0.24382 0.24386 0.74581 1.00000
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