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Be2Nb3Ni7

Alexandria ALEX

Alex-ID: agm024558383 · 空间群: R-3m (#166)

基础信息

化学式
Be2Nb3Ni7
Alex-ID
agm024558383
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
144.92
ų
晶胞参数 a
7.7150
Å
晶胞参数 b
7.7150
Å
晶胞参数 c
7.7150
Å
α 角
36.43
°
β 角
36.43
°
γ 角
36.43
°

组成

元素组成(原子分数)
组成信息
化学式
Be2Nb3Ni7
Be
2.00 · 16.7%
Nb
3.00 · 25.0%
Ni
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0880
eV/atom
形成能
-0.2459
eV/atom
校正后总能量
-81.0994
eV
原始总能量
-81.0994
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
11.0967
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_54_spg12

分解产物

Nb7Ni6 NbNi3 BeNi

计算时间

2025-05-15 15:00:57

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: agm024558383).

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 agm024558383
data_agm024558383
_cell_length_a     7.71503
_cell_length_b     7.71503
_cell_length_c     7.71503
_cell_angle_alpha  36.42512
_cell_angle_beta   36.42512
_cell_angle_gamma  36.42512
_cell_volume       144.91820
_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 0.33406 0.33406 0.33406 1.00000
  Be2 Be 0.66594 0.66594 0.66594 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.13347 0.13347 0.13347 1.00000
  Nb3 Nb 0.86653 0.86653 0.86653 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.07497 0.57979 0.57979 1.00000
  Ni3 Ni 0.57979 0.57979 0.07497 1.00000
  Ni4 Ni 0.57979 0.07497 0.57979 1.00000
  Ni5 Ni 0.92503 0.42021 0.42021 1.00000
  Ni6 Ni 0.42021 0.92503 0.42021 1.00000
  Ni7 Ni 0.42021 0.42021 0.92503 1.00000
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