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LiScBe2Re

Alexandria ALEX

Alex-ID: agm001484792 · 空间群: P4/mmm (#123)

基础信息

化学式
LiScBe2Re
Alex-ID
agm001484792
元素数
4
位点数
5
空间群
P4/mmm (#123)
晶系
tetragonal
体积
67.56
ų
晶胞参数 a
4.2848
Å
晶胞参数 b
3.6796
Å
晶胞参数 c
4.2848
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiScBe2Re
Sc
1.00 · 20.0%
Re
1.00 · 20.0%
Li
1.00 · 20.0%
Be
2.00 · 40.0%

能量与稳定性

凸包上方能量
2.0727
eV/atom
形成能
1.8418
eV/atom
校正后总能量
-18.9367
eV
原始总能量
-18.9367
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.7133
总磁矩
-0.1120
μB

其他信息

原型 ID

ABCD2_2_spg123

分解产物

Be2Re Li Sc

计算时间

2016-10-09 01:04:00

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: agm001484792).

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 agm001484792
data_agm001484792
_cell_length_a     4.28483
_cell_length_b     3.67963
_cell_length_c     4.28483
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       67.55712
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.00000 0.50000 0.00000 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
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