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BeNiSe

Alexandria ALEX

Alex-ID: agm003045643 · 空间群: Cm (#8)

基础信息

化学式
BeNiSe
Alex-ID
agm003045643
元素数
3
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
96.46
ų
晶胞参数 a
4.0996
Å
晶胞参数 b
8.4080
Å
晶胞参数 c
3.5441
Å
α 角
77.83
°
β 角
64.15
°
γ 角
107.21
°

组成

元素组成(原子分数)
组成信息
化学式
BeNiSe
Be
2.00 · 33.3%
Se
2.00 · 33.3%
Ni
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.2519
eV/atom
形成能
-0.2831
eV/atom
校正后总能量
-27.7003
eV
原始总能量
-27.7002
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0136
eV
费米能级态密度
2.1446
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_545_spg164

分解产物

Be3Ni5 Ni3Se2 BeSe

计算时间

2015-04-09 12:40:54

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: agm003045643).

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 agm003045643
data_agm003045643
_cell_length_a     4.09962
_cell_length_b     8.40799
_cell_length_c     3.54407
_cell_angle_alpha  77.83273
_cell_angle_beta   64.14795
_cell_angle_gamma  107.21327
_cell_volume       96.45966
_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 0.99603 0.32309 0.47230 1.00000
  Be2 Be 0.61826 0.23041 0.20770 1.00000
  Se1 Se 0.49640 0.62044 0.06105 1.00000
  Se2 Se 0.37307 0.06654 0.91299 1.00000
  Ni1 Ni 0.99335 0.52380 0.86586 1.00000
  Ni2 Ni 0.41068 0.36542 0.74481 1.00000
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