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Be2Nb2FeRu5

Alexandria ALEX

Alex-ID: agm005134938 · 空间群: P4/mbm (#127)

基础信息

化学式
Be2Nb2FeRu5
Alex-ID
agm005134938
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
266.24
ų
晶胞参数 a
3.0982
Å
晶胞参数 b
9.2701
Å
晶胞参数 c
9.2701
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Be2Nb2FeRu5
Be
4.00 · 20.0%
Nb
4.00 · 20.0%
Fe
2.00 · 10.0%
Ru
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0387
eV/atom
形成能
-0.2533
eV/atom
校正后总能量
-169.9326
eV
原始总能量
-169.9326
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
11.5927
总磁矩
5.1070
μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

Be3Ru2 Be2Nb3Ru5 Ru Fe

计算时间

2022-07-24 14:52:14.460031

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: agm005134938).

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 agm005134938
data_agm005134938
_cell_length_a     3.09816
_cell_length_b     9.27010
_cell_length_c     9.27010
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.23988
_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 0.12315 0.62315 1.00000
  Be2 Be 0.00000 0.87685 0.37685 1.00000
  Be3 Be 0.00000 0.62315 0.87685 1.00000
  Be4 Be 0.00000 0.37685 0.12315 1.00000
  Nb1 Nb 0.00000 0.67489 0.17489 1.00000
  Nb2 Nb 0.00000 0.32511 0.82511 1.00000
  Nb3 Nb 0.00000 0.17489 0.32511 1.00000
  Nb4 Nb 0.00000 0.82511 0.67489 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.20505 0.07404 1.00000
  Ru2 Ru 0.50000 0.79495 0.92596 1.00000
  Ru3 Ru 0.50000 0.07404 0.79495 1.00000
  Ru4 Ru 0.50000 0.70505 0.42596 1.00000
  Ru5 Ru 0.50000 0.92596 0.20505 1.00000
  Ru6 Ru 0.50000 0.29495 0.57404 1.00000
  Ru7 Ru 0.50000 0.57404 0.70505 1.00000
  Ru8 Ru 0.50000 0.42596 0.29495 1.00000
  Ru9 Ru 0.50000 0.50000 0.00000 1.00000
  Ru10 Ru 0.50000 0.00000 0.50000 1.00000
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