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Be8Fe3Mo

Alexandria ALEX

Alex-ID: agm006020249 · 空间群: P3m1 (#156)

Alexandria Database API

基础信息

化学式
Be8Fe3Mo
Alex-ID
agm006020249
元素数
3
位点数
12
空间群
P3m1 (#156)
晶系
trigonal
体积
107.71
ų
晶胞参数 a
4.2363
Å
晶胞参数 b
4.2363
Å
晶胞参数 c
6.9305
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
Be8Fe3Mo
Be
8.00 · 66.7%
Fe
3.00 · 25.0%
Mo
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0478
eV/atom
形成能
-0.2499
eV/atom
校正后总能量
-69.0275
eV
原始总能量
-69.0275
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
3.8489
总磁矩
4.2752
μB

其他信息

原型 ID

AB3C8_203_spg156

分解产物

Be2Fe Be2Mo

计算时间

2023-09-07 17:47:04.249407

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: agm006020249).

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 agm006020249
data_agm006020249
_cell_length_a     4.23632
_cell_length_b     4.23632
_cell_length_c     6.93046
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       107.71327
_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 0.33333 0.66667 0.49685 1.00000
  Be2 Be 0.33333 0.66667 0.00341 1.00000
  Be3 Be 0.50295 0.00590 0.75754 1.00000
  Be4 Be 0.50295 0.49705 0.75754 1.00000
  Be5 Be 0.99410 0.49705 0.75754 1.00000
  Be6 Be 0.16330 0.32660 0.24263 1.00000
  Be7 Be 0.16330 0.83670 0.24263 1.00000
  Be8 Be 0.67340 0.83670 0.24263 1.00000
  Fe1 Fe 0.66667 0.33333 0.44203 1.00000
  Fe2 Fe 0.66667 0.33333 0.06155 1.00000
  Fe3 Fe 0.00000 0.00000 0.93643 1.00000
  Mo1 Mo 0.00000 0.00000 0.55930 1.00000
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