Be9NbRe2

Alexandria ALEX

Alex-ID: agm047106290 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式

Be9NbRe2

Alex-ID

agm047106290

元素数

位点数

空间群

P6_3/mmc (#194)

晶系

hexagonal

体积

231.66

Å³

晶胞参数 a

4.3868

晶胞参数 b

4.3868

晶胞参数 c

13.9007

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Be9NbRe2

18.00 · 75.0%

2.00 · 8.3%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0320

eV/atom

形成能

-0.2965

eV/atom

校正后总能量

-144.1196

原始总能量

-144.1196

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.7780

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C9_13_spg194

分解产物

Be17Nb2 Be8NbRe3 Be2Re

计算时间

2024-12-19 18:09:35

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: agm047106290).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm047106290
data_agm047106290
_cell_length_a     4.38676
_cell_length_b     4.38676
_cell_length_c     13.90073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       231.66243
_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 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.00000 0.50000 1.00000
  Be3 Be 0.00000 0.00000 0.25000 1.00000
  Be4 Be 0.00000 0.00000 0.75000 1.00000
  Be5 Be 0.33333 0.66667 0.25000 1.00000
  Be6 Be 0.66667 0.33333 0.75000 1.00000
  Be7 Be 0.16890 0.33781 0.12557 1.00000
  Be8 Be 0.66219 0.83110 0.12557 1.00000
  Be9 Be 0.16890 0.83110 0.12557 1.00000
  Be10 Be 0.83110 0.66219 0.62557 1.00000
  Be11 Be 0.33781 0.16890 0.62557 1.00000
  Be12 Be 0.83110 0.16890 0.62557 1.00000
  Be13 Be 0.33781 0.16890 0.87443 1.00000
  Be14 Be 0.83110 0.66219 0.87443 1.00000
  Be15 Be 0.83110 0.16890 0.87443 1.00000
  Be16 Be 0.66219 0.83110 0.37443 1.00000
  Be17 Be 0.16890 0.33781 0.37443 1.00000
  Be18 Be 0.16890 0.83110 0.37443 1.00000
  Nb1 Nb 0.33333 0.66667 0.75000 1.00000
  Nb2 Nb 0.66667 0.33333 0.25000 1.00000
  Re1 Re 0.33333 0.66667 0.53250 1.00000
  Re2 Re 0.66667 0.33333 0.03250 1.00000
  Re3 Re 0.66667 0.33333 0.46750 1.00000
  Re4 Re 0.33333 0.66667 0.96750 1.00000

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