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Be2Os

Alexandria ALEX

Alex-ID: agm005509739 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式
Be2Os
Alex-ID
agm005509739
元素数
2
位点数
12
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
123.74
ų
晶胞参数 a
10.9677
Å
晶胞参数 b
10.9677
Å
晶胞参数 c
10.9677
Å
α 角
162.16
°
β 角
162.16
°
γ 角
25.33
°

组成

元素组成（原子分数）
组成信息
化学式
Be2Os
Be
8.00 · 66.7%
Os
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1520
eV/atom
形成能
-0.1603
eV/atom
校正后总能量
-76.6523
eV
原始总能量
-76.6523
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0189
eV
费米能级态密度
8.5514
总磁矩
0.7211
μB

其他信息

原型 ID

AB2_2382_spg141

分解产物

Be3Os2 Be3Os

计算时间

2023-03-23 03:19:24

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: agm005509739).

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 agm005509739
data_agm005509739
_cell_length_a     10.96773
_cell_length_b     10.96773
_cell_length_c     10.96773
_cell_angle_alpha  162.16374
_cell_angle_beta   162.16374
_cell_angle_gamma  25.32829
_cell_volume       123.73870
_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
  Be1 Be 0.74954 0.74954 1.00000 1.00000
  Be2 Be 0.25046 0.25046 0.00000 1.00000
  Be3 Be 0.99954 0.49954 0.50000 1.00000
  Be4 Be 0.50046 0.00046 0.50000 1.00000
  Be5 Be 0.58926 0.58926 1.00000 1.00000
  Be6 Be 0.41074 0.41074 0.00000 1.00000
  Be7 Be 0.83926 0.33926 0.50000 1.00000
  Be8 Be 0.66074 0.16074 0.50000 1.00000
  Os1 Os 0.92873 0.92873 0.00000 1.00000
  Os2 Os 0.07127 0.07127 1.00000 1.00000
  Os3 Os 0.17873 0.67873 0.50000 1.00000
  Os4 Os 0.32127 0.82127 0.50000 1.00000
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