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Be2Fe5Tc2W

Alexandria ALEX

Alex-ID: agm005143335 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Be2Fe5Tc2W
Alex-ID
agm005143335
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
228.93
ų
晶胞参数 a
3.4613
Å
晶胞参数 b
8.1327
Å
晶胞参数 c
8.1327
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
Be2Fe5Tc2W
Be
4.00 · 20.0%
Fe
10.00 · 50.0%
Tc
4.00 · 20.0%
W
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.1782
eV/atom
形成能
0.0364
eV/atom
校正后总能量
-166.1739
eV
原始总能量
-166.1739
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
21.2319
总磁矩
13.9538
μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

Be2Tc Fe2W Fe BeTc2

计算时间

2022-07-14 15:34:52.598757

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: agm005143335).

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 agm005143335
data_agm005143335
_cell_length_a     3.46125
_cell_length_b     8.13268
_cell_length_c     8.13268
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.92886
_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 0.12085 0.62085 1.00000
  Be2 Be 0.00000 0.87915 0.37915 1.00000
  Be3 Be 0.00000 0.62085 0.87915 1.00000
  Be4 Be 0.00000 0.37915 0.12085 1.00000
  Fe1 Fe 0.50000 0.21183 0.06520 1.00000
  Fe2 Fe 0.50000 0.78817 0.93480 1.00000
  Fe3 Fe 0.50000 0.06520 0.78817 1.00000
  Fe4 Fe 0.50000 0.71183 0.43480 1.00000
  Fe5 Fe 0.50000 0.93480 0.21183 1.00000
  Fe6 Fe 0.50000 0.28817 0.56520 1.00000
  Fe7 Fe 0.50000 0.56520 0.71183 1.00000
  Fe8 Fe 0.50000 0.43480 0.28817 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.67488 0.17488 1.00000
  Tc2 Tc 0.00000 0.32512 0.82512 1.00000
  Tc3 Tc 0.00000 0.17488 0.32512 1.00000
  Tc4 Tc 0.00000 0.82512 0.67488 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.00000 0.50000 0.50000 1.00000
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