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TiVN

Alexandria ALEX

Alex-ID: agm003600007 · 空间群: P2_1/c (#14)

基础信息

化学式
TiVN
Alex-ID
agm003600007
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
136.42
ų
晶胞参数 a
4.6343
Å
晶胞参数 b
5.0436
Å
晶胞参数 c
5.8365
Å
α 角
90.08
°
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
TiVN
Ti
4.00 · 33.3%
V
4.00 · 33.3%
N
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0558
eV/atom
形成能
-1.2517
eV/atom
校正后总能量
-114.8848
eV
原始总能量
-114.8848
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0555
eV
费米能级态密度
6.3826
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_79_spg14

分解产物

V8N Ti6N5 V2N

计算时间

2022-03-09 06:53:35.447927

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: agm003600007).

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 agm003600007
data_agm003600007
_cell_length_a     4.63428
_cell_length_b     5.04356
_cell_length_c     5.83649
_cell_angle_alpha  90.07535
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.41767
_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 0.24773 0.58306 0.12586 1.00000
  Ti2 Ti 0.25227 0.58306 0.62586 1.00000
  Ti3 Ti 0.75227 0.41694 0.87414 1.00000
  Ti4 Ti 0.74773 0.41694 0.37414 1.00000
  V1 V 0.75637 0.92078 0.61564 1.00000
  V2 V 0.74363 0.92078 0.11564 1.00000
  V3 V 0.24363 0.07922 0.38436 1.00000
  V4 V 0.25637 0.07922 0.88436 1.00000
  N1 N 0.49556 0.23957 0.62680 1.00000
  N2 N 0.99556 0.76043 0.87320 1.00000
  N3 N 0.50444 0.76043 0.37320 1.00000
  N4 N 0.00444 0.23957 0.12680 1.00000
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