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Sc2Be

Alexandria ALEX

Alex-ID: agm005444491 · 空间群: C2/m (#12)

基础信息

化学式
Sc2Be
Alex-ID
agm005444491
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
116.13
ų
晶胞参数 a
5.9347
Å
晶胞参数 b
5.9347
Å
晶胞参数 c
7.7316
Å
α 角
55.02
°
β 角
55.02
°
γ 角
32.10
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2Be
Sc
4.00 · 66.7%
Be
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1151
eV/atom
形成能
0.0318
eV/atom
校正后总能量
-32.5876
eV
原始总能量
-32.5876
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0074
eV
费米能级态密度
6.7527
总磁矩
1.2131
μB

其他信息

原型 ID

AB2_83_spg12

分解产物

ScBe5 Sc

计算时间

2023-03-19 06:02:28.481163

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: agm005444491).

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 agm005444491
data_agm005444491
_cell_length_a     5.93472
_cell_length_b     5.93472
_cell_length_c     7.73164
_cell_angle_alpha  55.02030
_cell_angle_beta   55.02030
_cell_angle_gamma  32.09794
_cell_volume       116.13410
_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 0.83772 0.83772 0.56978 1.00000
  Sc2 Sc 0.59265 0.59265 0.13244 1.00000
  Sc3 Sc 0.40735 0.40735 0.86756 1.00000
  Sc4 Sc 0.16228 0.16228 0.43022 1.00000
  Be1 Be 0.10713 0.10713 0.83840 1.00000
  Be2 Be 0.89287 0.89287 0.16160 1.00000
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