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BiPdI

Alexandria ALEX

Alex-ID: agm005698343 · 空间群: P-1 (#2)

基础信息

化学式
BiPdI
Alex-ID
agm005698343
元素数
3
位点数
6
空间群
P-1 (#2)
晶系
triclinic
体积
186.63
ų
晶胞参数 a
4.7958
Å
晶胞参数 b
4.8128
Å
晶胞参数 c
8.5228
Å
α 角
98.68
°
β 角
100.49
°
γ 角
100.61
°

组成

元素组成(原子分数)
组成信息
化学式
BiPdI
Bi
2.00 · 33.3%
Pd
2.00 · 33.3%
I
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1673
eV/atom
形成能
-0.2016
eV/atom
校正后总能量
-22.4575
eV
原始总能量
-22.4575
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0612
eV
费米能级态密度
1.2449
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_10064_spg69

分解产物

Bi2Pd5 BiPd BiI3

计算时间

2023-06-18 05:18:34.312101

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: agm005698343).

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 agm005698343
data_agm005698343
_cell_length_a     4.79583
_cell_length_b     4.81285
_cell_length_c     8.52277
_cell_angle_alpha  98.67532
_cell_angle_beta   100.48589
_cell_angle_gamma  100.61425
_cell_volume       186.63336
_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 0.67874 0.66823 0.17250 1.00000
  Bi2 Bi 0.32126 0.33177 0.82750 1.00000
  Pd1 Pd 0.80706 0.19121 0.99927 1.00000
  Pd2 Pd 0.19294 0.80879 0.00073 1.00000
  I1 I 0.77670 0.79175 0.69238 1.00000
  I2 I 0.22330 0.20825 0.30762 1.00000
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