BeGaH6Os

Alexandria ALEX

Alex-ID: agm007050232 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

BeGaH6Os

Alex-ID

agm007050232

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

72.14

Å³

晶胞参数 a

4.4186

晶胞参数 b

4.9834

晶胞参数 c

4.3973

α 角

64.16

β 角

59.59

γ 角

64.01

组成

元素组成（原子分数）

组成信息

化学式

BeGaH6Os

1.00 · 11.1%

6.00 · 66.7%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.1020

eV/atom

形成能

-0.0241

eV/atom

校正后总能量

-37.6403

原始总能量

-37.6403

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.5108

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD6_2_spg160

分解产物

BeH4 BeH6Os Ga3Os H2

计算时间

2024-01-27 23:00:08.621327

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: agm007050232).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007050232
data_agm007050232
_cell_length_a     4.41865
_cell_length_b     4.98336
_cell_length_c     4.39732
_cell_angle_alpha  64.15798
_cell_angle_beta   59.58739
_cell_angle_gamma  64.01345
_cell_volume       72.14284
_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 0.28224 0.58504 0.28735 1.00000
  Ga1 Ga 0.04299 0.32279 0.03533 1.00000
  H1 H 0.02371 0.14087 0.52146 1.00000
  H2 H 0.44593 0.73383 0.38206 1.00000
  H3 H 0.38894 0.74322 0.88201 1.00000
  H4 H 0.87970 0.74579 0.43286 1.00000
  H5 H 0.73734 0.15235 0.03345 1.00000
  H6 H 0.52727 0.13978 0.75768 1.00000
  Os1 Os 0.67207 0.43626 0.66764 1.00000

获取直接链接