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BiH6Pd2Au

Alexandria ALEX

Alex-ID: agm007704622 · 空间群: P-1 (#2)

基础信息

化学式
BiH6Pd2Au
Alex-ID
agm007704622
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
248.38
ų
晶胞参数 a
5.5178
Å
晶胞参数 b
7.0654
Å
晶胞参数 c
7.2332
Å
α 角
82.76
°
β 角
113.76
°
γ 角
105.74
°

组成

元素组成(原子分数)
组成信息
化学式
BiH6Pd2Au
Bi
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%
Au
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.1501
eV/atom
形成能
0.0318
eV/atom
校正后总能量
-73.3282
eV
原始总能量
-73.3282
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1215
eV
费米能级态密度
2.2686
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_2669_spg2

分解产物

H6Au PdAu17 H4Pd BiPd

计算时间

2024-07-09 22:16:22.419645

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: agm007704622).

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 agm007704622
data_agm007704622
_cell_length_a     5.51785
_cell_length_b     7.06544
_cell_length_c     7.23316
_cell_angle_alpha  82.75611
_cell_angle_beta   113.75551
_cell_angle_gamma  105.73757
_cell_volume       248.37906
_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 0.51245 0.79300 0.67010 1.00000
  Bi2 Bi 0.48755 0.20700 0.32990 1.00000
  H1 H 0.78470 0.44035 0.90668 1.00000
  H2 H 0.87996 0.43029 0.65897 1.00000
  H3 H 0.21530 0.55965 0.09332 1.00000
  H4 H 0.12004 0.56971 0.34103 1.00000
  H5 H 0.07458 0.83833 0.96541 1.00000
  H6 H 0.39364 0.24057 0.73830 1.00000
  H7 H 0.92542 0.16167 0.03459 1.00000
  H8 H 0.60636 0.75943 0.26170 1.00000
  H9 H 0.08154 0.71486 0.62163 1.00000
  H10 H 0.95622 0.13555 0.70387 1.00000
  H11 H 0.91846 0.28514 0.37837 1.00000
  H12 H 0.04378 0.86445 0.29613 1.00000
  Pd1 Pd 0.28438 0.79342 0.24460 1.00000
  Pd2 Pd 0.99410 0.38163 0.17878 1.00000
  Pd3 Pd 0.71562 0.20658 0.75540 1.00000
  Pd4 Pd 0.00590 0.61837 0.82122 1.00000
  Au1 Au 0.24366 0.03562 0.84197 1.00000
  Au2 Au 0.75634 0.96438 0.15803 1.00000
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