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Ti(BRu)2

Alexandria ALEX

Alex-ID: agm002199812 · 空间群: C2/c (#15)

基础信息

化学式
Ti(BRu)2
Alex-ID
agm002199812
元素数
3
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
124.55
ų
晶胞参数 a
5.4084
Å
晶胞参数 b
5.4082
Å
晶胞参数 c
6.2496
Å
α 角
118.24
°
β 角
118.24
°
γ 角
98.50
°

组成

元素组成(原子分数)
组成信息
化学式
Ti(BRu)2
Ru
4.00 · 40.0%
B
4.00 · 40.0%
Ti
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.3162
eV/atom
形成能
-0.3181
eV/atom
校正后总能量
-82.7839
eV
原始总能量
-82.7839
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1054
eV
费米能级态密度
2.2525
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_172_spg15

分解产物

TiB2 Ru

计算时间

2018-07-09 09:22:03

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: agm002199812).

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 agm002199812
data_agm002199812
_cell_length_a     5.40845
_cell_length_b     5.40825
_cell_length_c     6.24955
_cell_angle_alpha  118.23918
_cell_angle_beta   118.23600
_cell_angle_gamma  98.50352
_cell_volume       124.55045
_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
  Ru1 Ru 0.65674 0.11269 0.20994 1.00000
  Ru2 Ru 0.88724 0.34309 0.78997 1.00000
  Ru3 Ru 0.36275 0.40695 0.71004 1.00000
  Ru4 Ru 0.59328 0.63730 0.29005 1.00000
  B1 B 0.97773 0.02231 0.49982 1.00000
  B2 B 0.56174 0.43829 0.50002 1.00000
  B3 B 0.68823 0.31169 0.99995 1.00000
  B4 B 0.27231 0.72773 0.00027 1.00000
  Ti1 Ti 0.26048 0.73966 0.49996 1.00000
  Ti2 Ti 0.98950 0.01031 0.99998 1.00000
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