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TiCo6W

Alexandria ALEX

Alex-ID: agm069783308 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
TiCo6W
Alex-ID
agm069783308
元素数
3
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
92.20
ų
晶胞参数 a
3.5879
Å
晶胞参数 b
3.5879
Å
晶胞参数 c
7.1622
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
TiCo6W
Ti
1.00 · 12.5%
Co
6.00 · 75.0%
W
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0086
eV/atom
形成能
-0.1591
eV/atom
校正后总能量
-64.8634
eV
原始总能量
-64.8634
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
8.0470
总磁矩
-0.0003
μB

其他信息

原型 ID

ABC6_973_spg2

分解产物

TiCo6W

计算时间

2024-11-09 06:26:26.273765

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: agm069783308).

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 agm069783308
data_agm069783308
_cell_length_a     3.58792
_cell_length_b     3.58792
_cell_length_c     7.16217
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       92.19974
_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 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Co3 Co 0.50000 0.00000 0.25233 1.00000
  Co4 Co 0.50000 0.00000 0.74767 1.00000
  Co5 Co 0.00000 0.50000 0.25233 1.00000
  Co6 Co 0.00000 0.50000 0.74767 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
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