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BAu2I

Alexandria ALEX

Alex-ID: agm002107962 · 空间群: Fmm2 (#42)

基础信息

化学式
BAu2I
Alex-ID
agm002107962
元素数
3
位点数
8
空间群
Fmm2 (#42)
晶系
orthorhombic
体积
209.09
ų
晶胞参数 a
6.8782
Å
晶胞参数 b
5.9626
Å
晶胞参数 c
5.5288
Å
α 角
90.00
°
β 角
112.76
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BAu2I
I
2.00 · 25.0%
B
2.00 · 25.0%
Au
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.2638
eV/atom
形成能
0.2299
eV/atom
校正后总能量
-27.7254
eV
原始总能量
-27.7254
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0083
eV
费米能级态密度
0.8334
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_3216_spg8

分解产物

AuI B Au

计算时间

2021-09-27 14:49:03

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: agm002107962).

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 agm002107962
data_agm002107962
_cell_length_a     6.87823
_cell_length_b     5.96265
_cell_length_c     5.52881
_cell_angle_alpha  90.00000
_cell_angle_beta   112.76330
_cell_angle_gamma  90.00000
_cell_volume       209.08880
_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
  I1 I 0.23529 0.00000 0.97516 1.00000
  I2 I 0.23529 0.50000 0.47516 1.00000
  B1 B 0.57753 0.00000 0.14007 1.00000
  B2 B 0.57753 0.50000 0.64007 1.00000
  Au1 Au 0.70763 0.24996 0.45275 1.00000
  Au2 Au 0.70763 0.75014 0.45290 1.00000
  Au3 Au 0.70763 0.74986 0.95290 1.00000
  Au4 Au 0.70763 0.25004 0.95275 1.00000
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