Ta2Be2NbFe5

Alexandria ALEX

Alex-ID: agm005143360 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Ta2Be2NbFe5

Alex-ID

agm005143360

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

238.31

Å³

晶胞参数 a

3.0642

晶胞参数 b

8.8188

晶胞参数 c

8.8188

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

Ta2Be2NbFe5

4.00 · 20.0%

2.00 · 10.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.0273

eV/atom

形成能

-0.2204

eV/atom

校正后总能量

-171.4900

原始总能量

-171.4900

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

14.2229

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

BeNb2Fe3 TaFe2 Be2Fe Ta2BeFe3

计算时间

2022-07-14 15:06:52.864176

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: agm005143360).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005143360
data_agm005143360
_cell_length_a     3.06422
_cell_length_b     8.81881
_cell_length_c     8.81881
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.30843
_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
  Ta1 Ta 0.00000 0.67431 0.17431 1.00000
  Ta2 Ta 0.00000 0.32569 0.82569 1.00000
  Ta3 Ta 0.00000 0.17431 0.32569 1.00000
  Ta4 Ta 0.00000 0.82569 0.67431 1.00000
  Be1 Be 0.00000 0.12007 0.62007 1.00000
  Be2 Be 0.00000 0.87993 0.37993 1.00000
  Be3 Be 0.00000 0.62007 0.87993 1.00000
  Be4 Be 0.00000 0.37993 0.12007 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.21533 0.06991 1.00000
  Fe2 Fe 0.50000 0.78467 0.93009 1.00000
  Fe3 Fe 0.50000 0.06991 0.78467 1.00000
  Fe4 Fe 0.50000 0.71533 0.43009 1.00000
  Fe5 Fe 0.50000 0.93009 0.21533 1.00000
  Fe6 Fe 0.50000 0.28467 0.56991 1.00000
  Fe7 Fe 0.50000 0.56991 0.71533 1.00000
  Fe8 Fe 0.50000 0.43009 0.28467 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000

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