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BeRh3

Alexandria ALEX

Alex-ID: agm005496004 · 空间群: I4/mmm (#139)

基础信息

化学式
BeRh3
Alex-ID
agm005496004
元素数
2
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
104.56
ų
晶胞参数 a
8.0395
Å
晶胞参数 b
8.0395
Å
晶胞参数 c
8.0395
Å
α 角
153.33
°
β 角
153.33
°
γ 角
38.08
°

组成

元素组成(原子分数)
组成信息
化学式
BeRh3
Be
2.00 · 25.0%
Rh
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1956
eV/atom
形成能
-0.1096
eV/atom
校正后总能量
-52.4375
eV
原始总能量
-52.4375
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
9.9667
总磁矩
0.0002
μB

其他信息

原型 ID

AB3_6_spg139

分解产物

BeRh Rh

计算时间

2023-03-18 09:09:55.104083

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: agm005496004).

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 agm005496004
data_agm005496004
_cell_length_a     8.03952
_cell_length_b     8.03952
_cell_length_c     8.03952
_cell_angle_alpha  153.32521
_cell_angle_beta   153.32521
_cell_angle_gamma  38.08114
_cell_volume       104.55676
_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 0.61546 0.61546 0.00000 1.00000
  Be2 Be 0.38454 0.38454 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.75000 0.25000 0.50000 1.00000
  Rh4 Rh 0.25000 0.75000 0.50000 1.00000
  Rh5 Rh 0.87338 0.87338 0.00000 1.00000
  Rh6 Rh 0.12662 0.12662 0.00000 1.00000
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