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Be3NbAs

Alexandria ALEX

Alex-ID: agm002419087 · 空间群: Pm-3m (#221)

Alexandria Database API

基础信息

化学式
Be3NbAs
Alex-ID
agm002419087
元素数
3
位点数
5
空间群
Pm-3m (#221)
晶系
cubic
体积
72.09
ų
晶胞参数 a
4.1619
Å
晶胞参数 b
4.1619
Å
晶胞参数 c
4.1619
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
Be3NbAs
Be
3.00 · 60.0%
Nb
1.00 · 20.0%
As
1.00 · 20.0%

能量与稳定性

凸包上方能量
1.3323
eV/atom
形成能
0.9901
eV/atom
校正后总能量
-20.9473
eV
原始总能量
-20.9473
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
4.6002
总磁矩
0.0001
μB

其他信息

原型 ID

ABC3_0_spg221

分解产物

Be17Nb2 BeNb2As3 NbAs

计算时间

2015-12-06 14:23:57

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: agm002419087).

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 agm002419087
data_agm002419087
_cell_length_a     4.16193
_cell_length_b     4.16193
_cell_length_c     4.16193
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       72.09141
_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 0.00000 0.50000 0.00000 1.00000
  Be2 Be 0.00000 0.00000 0.50000 1.00000
  Be3 Be 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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