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Ti19W

Alexandria ALEX

Alex-ID: agm056232012 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Ti19W
Alex-ID
agm056232012
元素数
2
位点数
20
空间群
P4/mmm (#123)
晶系
tetragonal
体积
343.75
ų
晶胞参数 a
4.1396
Å
晶胞参数 b
4.1396
Å
晶胞参数 c
20.0595
Å
α 角
90.00
°
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
Ti19W
Ti
19.00 · 95.0%
W
1.00 · 5.0%

能量与稳定性

凸包上方能量
0.0873
eV/atom
形成能
0.0809
eV/atom
校正后总能量
-161.3396
eV
原始总能量
-161.3396
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
34.8455
总磁矩
0.0000
μB

其他信息

原型 ID

AB19_1_spg123

分解产物

TiW4 Ti

计算时间

2024-10-25 07:59:28.184141

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: agm056232012).

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 agm056232012
data_agm056232012
_cell_length_a     4.13961
_cell_length_b     4.13961
_cell_length_c     20.05953
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       343.74793
_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 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.19576 1.00000
  Ti3 Ti 0.50000 0.50000 0.39853 1.00000
  Ti4 Ti 0.50000 0.50000 0.60147 1.00000
  Ti5 Ti 0.50000 0.50000 0.80424 1.00000
  Ti6 Ti 0.50000 0.00000 0.09648 1.00000
  Ti7 Ti 0.50000 0.00000 0.29755 1.00000
  Ti8 Ti 0.50000 0.00000 0.50000 1.00000
  Ti9 Ti 0.50000 0.00000 0.70245 1.00000
  Ti10 Ti 0.50000 0.00000 0.90352 1.00000
  Ti11 Ti 0.00000 0.50000 0.09648 1.00000
  Ti12 Ti 0.00000 0.50000 0.29755 1.00000
  Ti13 Ti 0.00000 0.50000 0.50000 1.00000
  Ti14 Ti 0.00000 0.50000 0.70245 1.00000
  Ti15 Ti 0.00000 0.50000 0.90352 1.00000
  Ti16 Ti 0.00000 0.00000 0.19578 1.00000
  Ti17 Ti 0.00000 0.00000 0.39845 1.00000
  Ti18 Ti 0.00000 0.00000 0.60155 1.00000
  Ti19 Ti 0.00000 0.00000 0.80422 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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