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Ti8W6C

Alexandria ALEX

Alex-ID: agm072323980 · 空间群: P-1 (#2)

基础信息

化学式
Ti8W6C
Alex-ID
agm072323980
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
236.29
ų
晶胞参数 a
5.6268
Å
晶胞参数 b
6.9256
Å
晶胞参数 c
7.0730
Å
α 角
116.06
°
β 角
99.84
°
γ 角
98.34
°

组成

元素组成(原子分数)
组成信息
化学式
Ti8W6C
Ti
8.00 · 53.3%
W
6.00 · 40.0%
C
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.1084
eV/atom
形成能
-0.0722
eV/atom
校正后总能量
-151.1854
eV
原始总能量
-151.1854
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
17.8870
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_189_spg2

分解产物

TiW4 Ti3C2 Ti

计算时间

2024-10-05 14:38:13.063650

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: agm072323980).

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 agm072323980
data_agm072323980
_cell_length_a     5.62682
_cell_length_b     6.92563
_cell_length_c     7.07298
_cell_angle_alpha  116.06439
_cell_angle_beta   99.84281
_cell_angle_gamma  98.33549
_cell_volume       236.29073
_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 0.30508 0.57424 0.85623 1.00000
  Ti2 Ti 0.69492 0.42576 0.14377 1.00000
  Ti3 Ti 0.14147 0.85337 0.28036 1.00000
  Ti4 Ti 0.35130 0.16289 0.74381 1.00000
  Ti5 Ti 0.53335 0.27289 0.43390 1.00000
  Ti6 Ti 0.85853 0.14663 0.71964 1.00000
  Ti7 Ti 0.64870 0.83711 0.25619 1.00000
  Ti8 Ti 0.46665 0.72711 0.56610 1.00000
  W1 W 0.96506 0.70775 0.57749 1.00000
  W2 W 0.81186 0.58378 0.85723 1.00000
  W3 W 0.25145 0.00190 0.99829 1.00000
  W4 W 0.03494 0.29225 0.42251 1.00000
  W5 W 0.18814 0.41622 0.14277 1.00000
  W6 W 0.74855 0.99810 0.00171 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
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