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Ti13Bi2

Alexandria ALEX

Alex-ID: agm003286240 · 空间群: R-3m (#166)

基础信息

化学式
Ti13Bi2
Alex-ID
agm003286240
元素数
2
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
335.01
ų
晶胞参数 a
7.1423
Å
晶胞参数 b
7.1423
Å
晶胞参数 c
8.6319
Å
α 角
65.56
°
β 角
65.56
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ti13Bi2
Ti
13.00 · 86.7%
Bi
2.00 · 13.3%

能量与稳定性

凸包上方能量
0.4872
eV/atom
形成能
0.4274
eV/atom
校正后总能量
-103.9844
eV
原始总能量
-103.9844
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0204
eV
费米能级态密度
21.5485
总磁矩
0.0014
μB

其他信息

原型 ID

A2B13_23_spg166

分解产物

Ti3Bi Ti

计算时间

2022-01-15 22:34:11.542568

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: agm003286240).

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 agm003286240
data_agm003286240
_cell_length_a     7.14229
_cell_length_b     7.14229
_cell_length_c     8.63188
_cell_angle_alpha  65.56155
_cell_angle_beta   65.56155
_cell_angle_gamma  59.99999
_cell_volume       335.01108
_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 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.37884 0.99846 0.24386 1.00000
  Ti3 Ti 0.37884 0.37884 0.24386 1.00000
  Ti4 Ti 0.99846 0.37884 0.24386 1.00000
  Ti5 Ti 0.00154 0.62116 0.75614 1.00000
  Ti6 Ti 0.62116 0.00154 0.75614 1.00000
  Ti7 Ti 0.62116 0.62116 0.75614 1.00000
  Ti8 Ti 0.25987 0.88630 0.59397 1.00000
  Ti9 Ti 0.25987 0.25987 0.59397 1.00000
  Ti10 Ti 0.88630 0.25987 0.59397 1.00000
  Ti11 Ti 0.11370 0.74013 0.40603 1.00000
  Ti12 Ti 0.74013 0.11370 0.40603 1.00000
  Ti13 Ti 0.74013 0.74013 0.40603 1.00000
  Bi1 Bi 0.35992 0.35992 0.92023 1.00000
  Bi2 Bi 0.64008 0.64008 0.07977 1.00000
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