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Ti6P2C

Alexandria ALEX

Alex-ID: agm005774159 · 空间群: C2/m (#12)

基础信息

化学式
Ti6P2C
Alex-ID
agm005774159
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
127.51
ų
晶胞参数 a
3.2925
Å
晶胞参数 b
5.2077
Å
晶胞参数 c
7.8392
Å
α 角
89.45
°
β 角
90.00
°
γ 角
108.43
°

组成

元素组成(原子分数)
组成信息
化学式
Ti6P2C
Ti
6.00 · 66.7%
P
2.00 · 22.2%
C
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0226
eV/atom
形成能
-0.9349
eV/atom
校正后总能量
-75.8274
eV
原始总能量
-75.8274
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0894
eV
费米能级态密度
7.3441
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C6_294_spg12

分解产物

Ti3P Ti3PC

计算时间

2023-07-06 14:41:58.117183

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: agm005774159).

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 agm005774159
data_agm005774159
_cell_length_a     3.29250
_cell_length_b     5.20768
_cell_length_c     7.83922
_cell_angle_alpha  89.44508
_cell_angle_beta   90.00000
_cell_angle_gamma  108.42841
_cell_volume       127.51392
_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 0.86509 0.73018 0.45201 1.00000
  Ti2 Ti 0.13491 0.26982 0.54799 1.00000
  Ti3 Ti 0.86117 0.72234 0.04667 1.00000
  Ti4 Ti 0.13883 0.27766 0.95333 1.00000
  Ti5 Ti 0.55847 0.11694 0.24153 1.00000
  Ti6 Ti 0.44153 0.88306 0.75847 1.00000
  P1 P 0.25581 0.51162 0.24745 1.00000
  P2 P 0.74419 0.48838 0.75255 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
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