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Ti5As3

Alexandria ALEX

Alex-ID: agm005281182 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式
Ti5As3
Alex-ID
agm005281182
元素数
2
位点数
16
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
255.96
ų
晶胞参数 a
7.5398
Å
晶胞参数 b
7.5398
Å
晶胞参数 c
5.1989
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ti5As3
Ti
10.00 · 62.5%
As
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0340
eV/atom
形成能
-0.8691
eV/atom
校正后总能量
-120.7520
eV
原始总能量
-120.7520
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0182
eV
费米能级态密度
18.6394
总磁矩
-0.0009
μB

其他信息

原型 ID

A3B5_6_spg193

分解产物

Ti12As7 Ti4As3

计算时间

2023-05-07 10:52:50.469896

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: agm005281182).

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 agm005281182
data_agm005281182
_cell_length_a     7.53980
_cell_length_b     7.53980
_cell_length_c     5.19892
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       255.95532
_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 0.00000 0.25669 0.25000 1.00000
  Ti2 Ti 0.00000 0.74331 0.75000 1.00000
  Ti3 Ti 0.74331 0.74331 0.25000 1.00000
  Ti4 Ti 0.25669 0.25669 0.75000 1.00000
  Ti5 Ti 0.25669 0.00000 0.25000 1.00000
  Ti6 Ti 0.74331 0.00000 0.75000 1.00000
  Ti7 Ti 0.33333 0.66667 0.00000 1.00000
  Ti8 Ti 0.66667 0.33333 0.00000 1.00000
  Ti9 Ti 0.66667 0.33333 0.50000 1.00000
  Ti10 Ti 0.33333 0.66667 0.50000 1.00000
  As1 As 0.00000 0.61594 0.25000 1.00000
  As2 As 0.00000 0.38406 0.75000 1.00000
  As3 As 0.38406 0.38406 0.25000 1.00000
  As4 As 0.61594 0.61594 0.75000 1.00000
  As5 As 0.61594 0.00000 0.25000 1.00000
  As6 As 0.38406 0.00000 0.75000 1.00000
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