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TiBe17Tc

Alexandria ALEX

Alex-ID: agm005753101 · 空间群: R3m (#160)

基础信息

化学式
TiBe17Tc
Alex-ID
agm005753101
元素数
3
位点数
19
空间群
R3m (#160)
晶系
trigonal
体积
163.08
ų
晶胞参数 a
5.5020
Å
晶胞参数 b
5.5020
Å
晶胞参数 c
5.5020
Å
α 角
82.96
°
β 角
82.96
°
γ 角
82.96
°

组成

元素组成(原子分数)
组成信息
化学式
TiBe17Tc
Ti
1.00 · 5.3%
Be
17.00 · 89.5%
Tc
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.0129
eV/atom
形成能
-0.1809
eV/atom
校正后总能量
-85.0444
eV
原始总能量
-85.0444
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
7.2198
总磁矩
-0.0021
μB

其他信息

原型 ID

ABC17_0_spg160

分解产物

TiBe8Tc3 Be12Tc Ti2Be17

计算时间

2023-07-12 18:06:55.982263

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: agm005753101).

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 agm005753101
data_agm005753101
_cell_length_a     5.50203
_cell_length_b     5.50203
_cell_length_c     5.50203
_cell_angle_alpha  82.96364
_cell_angle_beta   82.96363
_cell_angle_gamma  82.96364
_cell_volume       163.08034
_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 0.66062 0.66062 0.66062 1.00000
  Be1 Be 0.29781 0.00302 0.69819 1.00000
  Be2 Be 0.69819 0.29781 0.00302 1.00000
  Be3 Be 0.00302 0.69819 0.29781 1.00000
  Be4 Be 0.29781 0.69819 0.00302 1.00000
  Be5 Be 0.00302 0.29781 0.69819 1.00000
  Be6 Be 0.69819 0.00302 0.29781 1.00000
  Be7 Be 0.34683 0.84491 0.34683 1.00000
  Be8 Be 0.34683 0.34683 0.84491 1.00000
  Be9 Be 0.84491 0.34683 0.34683 1.00000
  Be10 Be 0.64950 0.16561 0.64950 1.00000
  Be11 Be 0.64950 0.64950 0.16561 1.00000
  Be12 Be 0.16561 0.64950 0.64950 1.00000
  Be13 Be 0.99654 0.50345 0.99654 1.00000
  Be14 Be 0.99654 0.99654 0.50345 1.00000
  Be15 Be 0.50345 0.99654 0.99654 1.00000
  Be16 Be 0.90238 0.90238 0.90238 1.00000
  Be17 Be 0.10151 0.10151 0.10151 1.00000
  Tc1 Tc 0.33774 0.33774 0.33774 1.00000
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