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Os2Br

Alexandria ALEX

Alex-ID: agm005458360 · 空间群: P6_3/mmc (#194)

基础信息

化学式
Os2Br
Alex-ID
agm005458360
元素数
2
位点数
6
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
107.30
ų
晶胞参数 a
4.0250
Å
晶胞参数 b
4.0250
Å
晶胞参数 c
7.6478
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Os2Br
Os
4.00 · 66.7%
Br
2.00 · 33.3%

能量与稳定性

凸包上方能量
1.1579
eV/atom
形成能
1.1249
eV/atom
校正后总能量
-41.5153
eV
原始总能量
-41.5153
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0268
eV
费米能级态密度
6.4911
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2_71_spg194

分解产物

OsBr4 Os

计算时间

2023-03-19 06:08:28.171944

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: agm005458360).

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 agm005458360
data_agm005458360
_cell_length_a     4.02498
_cell_length_b     4.02498
_cell_length_c     7.64778
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       107.29826
_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
  Os1 Os 0.66667 0.33333 0.43185 1.00000
  Os2 Os 0.33333 0.66667 0.93185 1.00000
  Os3 Os 0.33333 0.66667 0.56815 1.00000
  Os4 Os 0.66667 0.33333 0.06815 1.00000
  Br1 Br 0.00000 0.00000 0.25000 1.00000
  Br2 Br 0.00000 0.00000 0.75000 1.00000
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