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Ti10(SiAs)3

Alexandria ALEX

Alex-ID: agm005668342 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
Ti10(SiAs)3
Alex-ID
agm005668342
元素数
3
位点数
16
空间群
P-62m (#189)
晶系
hexagonal
体积
250.66
ų
晶胞参数 a
5.1529
Å
晶胞参数 b
7.4947
Å
晶胞参数 c
7.4947
Å
α 角
120.00
°
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
Ti10(SiAs)3
Ti
10.00 · 62.5%
Si
3.00 · 18.8%
As
3.00 · 18.8%

能量与稳定性

凸包上方能量
0.0103
eV/atom
形成能
-0.8291
eV/atom
校正后总能量
-122.4326
eV
原始总能量
-122.4326
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
13.6449
总磁矩
0.0001
μB

其他信息

原型 ID

A3B3C10_0_spg189

分解产物

Ti5(SiAs)2 Ti5Si3 Ti12As7

计算时间

2023-06-19 15:01:15.358956

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: agm005668342).

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 agm005668342
data_agm005668342
_cell_length_a     5.15289
_cell_length_b     7.49472
_cell_length_c     7.49472
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.66439
_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 0.24613 0.66667 0.33333 1.00000
  Ti2 Ti 0.24613 0.33333 0.66667 1.00000
  Ti3 Ti 0.75387 0.33333 0.66667 1.00000
  Ti4 Ti 0.75387 0.66667 0.33333 1.00000
  Ti5 Ti 0.50000 1.00000 0.74938 1.00000
  Ti6 Ti 0.50000 0.74938 1.00000 1.00000
  Ti7 Ti 0.50000 0.25062 0.25062 1.00000
  Ti8 Ti 0.00000 0.00000 0.25389 1.00000
  Ti9 Ti 0.00000 0.25389 0.00000 1.00000
  Ti10 Ti 0.00000 0.74611 0.74611 1.00000
  Si1 Si 0.00000 0.00000 0.61352 1.00000
  Si2 Si 0.00000 0.61352 0.00000 1.00000
  Si3 Si 0.00000 0.38648 0.38648 1.00000
  As1 As 0.50000 0.00000 0.39052 1.00000
  As2 As 0.50000 0.39052 0.00000 1.00000
  As3 As 0.50000 0.60948 0.60948 1.00000
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