LiBe2H8Se

Alexandria ALEX

Alex-ID: agm007442178 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiBe2H8Se

Alex-ID

agm007442178

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

116.90

Å³

晶胞参数 a

3.8798

晶胞参数 b

4.2503

晶胞参数 c

7.9340

α 角

73.07

β 角

70.76

γ 角

76.83

组成

元素组成（原子分数）

组成信息

化学式

LiBe2H8Se

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

1.00 · 8.3%

能量与稳定性

凸包上方能量

0.2791

eV/atom

形成能

-0.0061

eV/atom

校正后总能量

-38.8483

原始总能量

-38.8483

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.2687

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_910_spg12

分解产物

BeH4 BeHSe Li2Se H2

计算时间

2024-02-09 10:01:49

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: agm007442178).

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 agm007442178
data_agm007442178
_cell_length_a     3.87977
_cell_length_b     4.25029
_cell_length_c     7.93398
_cell_angle_alpha  73.07358
_cell_angle_beta   70.75567
_cell_angle_gamma  76.83160
_cell_volume       116.90496
_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
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.77334 0.67528 0.26437 1.00000
  Be2 Be 0.22666 0.32472 0.73563 1.00000
  H1 H 0.33140 0.58450 0.81005 1.00000
  H2 H 0.03562 0.44404 0.33902 1.00000
  H3 H 0.51693 0.85851 0.38453 1.00000
  H4 H 0.66860 0.41550 0.18995 1.00000
  H5 H 0.48307 0.14149 0.61547 1.00000
  H6 H 0.96438 0.55596 0.66098 1.00000
  H7 H 0.52826 0.50562 0.75284 1.00000
  H8 H 0.47174 0.49438 0.24716 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000

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