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TaFeB2

Alexandria ALEX

Alex-ID: agm002136993 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
TaFeB2
Alex-ID
agm002136993
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
154.47
ų
晶胞参数 a
3.0725
Å
晶胞参数 b
6.0793
Å
晶胞参数 c
8.2697
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
TaFeB2
B
8.00 · 50.0%
Fe
4.00 · 25.0%
Ta
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0171
eV/atom
形成能
-0.6060
eV/atom
校正后总能量
-144.3774
eV
原始总能量
-144.3774
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0070
eV
费米能级态密度
6.8294
总磁矩
3.8399
μB

其他信息

原型 ID

ABC2_469_spg62

分解产物

Ta3Fe4B7 TaB

计算时间

2018-04-28 03:28:57

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: agm002136993).

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 agm002136993
data_agm002136993
_cell_length_a     3.07251
_cell_length_b     6.07930
_cell_length_c     8.26966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.46671
_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
  B1 B 0.25000 0.66421 0.67176 1.00000
  B2 B 0.75000 0.33579 0.32824 1.00000
  B3 B 0.25000 0.16421 0.82824 1.00000
  B4 B 0.75000 0.83579 0.17176 1.00000
  B5 B 0.25000 0.73984 0.07696 1.00000
  B6 B 0.75000 0.76016 0.57696 1.00000
  B7 B 0.25000 0.23984 0.42304 1.00000
  B8 B 0.75000 0.26016 0.92304 1.00000
  Fe1 Fe 0.75000 0.00792 0.38772 1.00000
  Fe2 Fe 0.75000 0.50792 0.11228 1.00000
  Fe3 Fe 0.25000 0.99208 0.61228 1.00000
  Fe4 Fe 0.25000 0.49208 0.88772 1.00000
  Ta1 Ta 0.25000 0.63609 0.36921 1.00000
  Ta2 Ta 0.75000 0.36391 0.63079 1.00000
  Ta3 Ta 0.25000 0.13609 0.13079 1.00000
  Ta4 Ta 0.75000 0.86391 0.86921 1.00000
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