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Ti8C4N3

Alexandria ALEX

Alex-ID: agm005698525 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ti8C4N3
Alex-ID
agm005698525
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
158.41
ų
晶胞参数 a
6.0775
Å
晶胞参数 b
6.0764
Å
晶胞参数 c
6.0764
Å
α 角
89.98
°
β 角
120.06
°
γ 角
120.06
°

组成

元素组成（原子分数）
组成信息
化学式
Ti8C4N3
Ti
8.00 · 53.3%
C
4.00 · 26.7%
N
3.00 · 20.0%

能量与稳定性

凸包上方能量
0.0017
eV/atom
形成能
-1.2739
eV/atom
校正后总能量
-143.0213
eV
原始总能量
-143.0213
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.0183
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C8_5_spg12

分解产物

Ti6N5 Ti2CN Ti6C5

计算时间

2023-06-29 17:52:09.152351

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: agm005698525).

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 agm005698525
data_agm005698525
_cell_length_a     6.07751
_cell_length_b     6.07643
_cell_length_c     6.07643
_cell_angle_alpha  89.97959
_cell_angle_beta   120.06121
_cell_angle_gamma  120.06120
_cell_volume       158.40907
_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 0.48528 0.24243 0.24243 1.00000
  Ti2 Ti 0.00000 0.75662 0.24338 1.00000
  Ti3 Ti 0.00318 0.24552 0.24552 1.00000
  Ti4 Ti 0.50000 0.75221 0.24779 1.00000
  Ti5 Ti 0.50000 0.24779 0.75221 1.00000
  Ti6 Ti 0.99682 0.75448 0.75448 1.00000
  Ti7 Ti 0.00000 0.24338 0.75662 1.00000
  Ti8 Ti 0.51472 0.75757 0.75757 1.00000
  C1 C 0.50000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.50000 0.00000 1.00000
  C3 C 0.00000 0.00000 0.00000 1.00000
  C4 C 0.00000 0.00000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.50000 0.00000 0.50000 1.00000
  N3 N 0.50000 0.50000 0.50000 1.00000
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