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TiBe3

Alexandria ALEX

Alex-ID: agm003209082 · 空间群: R-3m (#166)

基础信息

化学式
TiBe3
Alex-ID
agm003209082
元素数
2
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
122.73
ų
晶胞参数 a
7.4894
Å
晶胞参数 b
7.4894
Å
晶胞参数 c
7.4894
Å
α 角
34.89
°
β 角
34.89
°
γ 角
34.89
°

组成

元素组成(原子分数)
组成信息
化学式
TiBe3
Ti
3.00 · 25.0%
Be
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0041
eV/atom
形成能
-0.2100
eV/atom
校正后总能量
-59.7408
eV
原始总能量
-59.7408
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0381
eV
费米能级态密度
3.7221
总磁矩
2.3867
μB

其他信息

原型 ID

AB3_50_spg166

分解产物

TiBe3

计算时间

2021-12-04 03:37:01.717068

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: agm003209082).

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 agm003209082
data_agm003209082
_cell_length_a     7.48941
_cell_length_b     7.48941
_cell_length_c     7.48941
_cell_angle_alpha  34.89481
_cell_angle_beta   34.89481
_cell_angle_gamma  34.89480
_cell_volume       122.73220
_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
  Ti1 Ti 0.85781 0.85781 0.85781 1.00000
  Ti2 Ti 0.14219 0.14219 0.14219 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.41780 0.92105 0.41780 1.00000
  Be2 Be 0.41780 0.41780 0.92105 1.00000
  Be3 Be 0.92105 0.41780 0.41780 1.00000
  Be4 Be 0.58220 0.07895 0.58220 1.00000
  Be5 Be 0.58220 0.58220 0.07895 1.00000
  Be6 Be 0.07895 0.58220 0.58220 1.00000
  Be7 Be 0.66605 0.66605 0.66605 1.00000
  Be8 Be 0.33395 0.33395 0.33395 1.00000
  Be9 Be 0.50000 0.50000 0.50000 1.00000
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