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BeNbAl

Alexandria ALEX

Alex-ID: agm005674914 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
BeNbAl
Alex-ID
agm005674914
元素数
3
位点数
12
空间群
Amm2 (#38)
晶系
orthorhombic
体积
165.68
ų
晶胞参数 a
4.8720
Å
晶胞参数 b
4.8720
Å
晶胞参数 c
7.9797
Å
α 角
90.00
°
β 角
90.00
°
γ 角
118.99
°

组成

元素组成（原子分数）
组成信息
化学式
BeNbAl
Be
4.00 · 33.3%
Nb
4.00 · 33.3%
Al
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0161
eV/atom
形成能
-0.3533
eV/atom
校正后总能量
-74.4053
eV
原始总能量
-74.4053
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0697
eV
费米能级态密度
3.0557
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_47_spg38

分解产物

BeNbAl

计算时间

2023-06-16 21:51:07.861441

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: agm005674914).

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 agm005674914
data_agm005674914
_cell_length_a     4.87198
_cell_length_b     4.87202
_cell_length_c     7.97970
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.98609
_cell_volume       165.68343
_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 0.16549 0.83451 0.50000 1.00000
  Be2 Be 0.81253 0.62624 0.00000 1.00000
  Be3 Be 0.37377 0.18748 0.00000 1.00000
  Be4 Be 0.81662 0.18338 0.00000 1.00000
  Nb1 Nb 0.66528 0.33474 0.69350 1.00000
  Nb2 Nb 0.33529 0.66471 0.81957 1.00000
  Nb3 Nb 0.33529 0.66471 0.18043 1.00000
  Nb4 Nb 0.66528 0.33474 0.30650 1.00000
  Al1 Al 0.00526 0.99475 0.77382 1.00000
  Al2 Al 0.00526 0.99475 0.22618 1.00000
  Al3 Al 0.16497 0.34482 0.50000 1.00000
  Al4 Al 0.65518 0.83505 0.50000 1.00000
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