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BeNb2Rh3

Alexandria ALEX

Alex-ID: agm031663114 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
BeNb2Rh3
Alex-ID
agm031663114
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
175.46
ų
晶胞参数 a
5.2579
Å
晶胞参数 b
5.2579
Å
晶胞参数 c
7.3286
Å
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
BeNb2Rh3
Be
2.00 · 16.7%
Nb
4.00 · 33.3%
Rh
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0939
eV/atom
形成能
-0.4105
eV/atom
校正后总能量
-96.7665
eV
原始总能量
-96.7665
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0093
eV
费米能级态密度
11.7092
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C3_9_spg194

分解产物

BeNb4Rh5 Be3NbRh4

计算时间

2025-04-13 12:54:12

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: agm031663114).

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 agm031663114
data_agm031663114
_cell_length_a     5.25794
_cell_length_b     5.25794
_cell_length_c     7.32860
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       175.46183
_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 0.50000 1.00000
  Be2 Be 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.66667 0.33333 0.43668 1.00000
  Nb2 Nb 0.33333 0.66667 0.56332 1.00000
  Nb3 Nb 0.33333 0.66667 0.93668 1.00000
  Nb4 Nb 0.66667 0.33333 0.06332 1.00000
  Rh1 Rh 0.16691 0.33381 0.25000 1.00000
  Rh2 Rh 0.33381 0.16691 0.75000 1.00000
  Rh3 Rh 0.83309 0.66619 0.75000 1.00000
  Rh4 Rh 0.16691 0.83309 0.25000 1.00000
  Rh5 Rh 0.83309 0.16691 0.75000 1.00000
  Rh6 Rh 0.66619 0.83309 0.25000 1.00000
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