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LiBe2P

Alexandria ALEX

Alex-ID: agm002091237 · 空间群: P2_1/m (#11)

基础信息

化学式
LiBe2P
Alex-ID
agm002091237
元素数
3
位点数
8
空间群
P2_1/m (#11)
晶系
monoclinic
体积
108.12
ų
晶胞参数 a
5.1464
Å
晶胞参数 b
3.6299
Å
晶胞参数 c
5.9595
Å
α 角
90.00
°
β 角
103.79
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiBe2P
Li
2.00 · 25.0%
Be
4.00 · 50.0%
P
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2196
eV/atom
形成能
-0.2186
eV/atom
校正后总能量
-31.3007
eV
原始总能量
-31.3007
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.7438
eV
费米能级态密度
0.9188
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1000_spg11

分解产物

LiBeP Be

计算时间

2021-11-10 20:38:46.906575

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: agm002091237).

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 agm002091237
data_agm002091237
_cell_length_a     5.14637
_cell_length_b     3.62987
_cell_length_c     5.95948
_cell_angle_alpha  90.00000
_cell_angle_beta   103.79465
_cell_angle_gamma  90.00000
_cell_volume       108.11596
_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 0.74680 0.25000 0.92283 1.00000
  Li2 Li 0.25320 0.75000 0.07717 1.00000
  Be1 Be 0.41863 0.25000 0.54081 1.00000
  Be2 Be 0.58137 0.75000 0.45919 1.00000
  Be3 Be 0.82052 0.25000 0.44775 1.00000
  Be4 Be 0.17948 0.75000 0.55225 1.00000
  P1 P 0.17164 0.25000 0.76536 1.00000
  P2 P 0.82836 0.75000 0.23464 1.00000
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