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TaBe3

Alexandria ALEX

Alex-ID: agm005489232 · 空间群: Pm-3n (#223)

Alexandria Database API

基础信息

化学式
TaBe3
Alex-ID
agm005489232
元素数
2
位点数
8
空间群
Pm-3n (#223)
晶系
cubic
体积
91.84
ų
晶胞参数 a
4.5118
Å
晶胞参数 b
4.5118
Å
晶胞参数 c
4.5118
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
TaBe3
Ta
2.00 · 25.0%
Be
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.7551
eV/atom
形成能
0.5056
eV/atom
校正后总能量
-42.0174
eV
原始总能量
-42.0174
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
7.4652
总磁矩
-0.0017
μB

其他信息

原型 ID

AB3_16_spg223

分解产物

TaBe3

计算时间

2023-03-18 08:50:18.948438

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: agm005489232).

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 agm005489232
data_agm005489232
_cell_length_a     4.51177
_cell_length_b     4.51177
_cell_length_c     4.51177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       91.84208
_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 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.50000 1.00000
  Be1 Be 0.75000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.50000 0.00000 1.00000
  Be3 Be 0.00000 0.75000 0.50000 1.00000
  Be4 Be 0.00000 0.25000 0.50000 1.00000
  Be5 Be 0.50000 0.00000 0.25000 1.00000
  Be6 Be 0.50000 0.00000 0.75000 1.00000
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