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Ti3VC3

Alexandria ALEX

Alex-ID: agm005994191 · 空间群: Cmcm (#63)

基础信息

化学式
Ti3VC3
Alex-ID
agm005994191
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
157.16
ų
晶胞参数 a
4.3477
Å
晶胞参数 b
6.0145
Å
晶胞参数 c
6.0145
Å
α 角
92.15
°
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
Ti3VC3
Ti
6.00 · 42.9%
V
2.00 · 14.3%
C
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0732
eV/atom
形成能
-0.6808
eV/atom
校正后总能量
-130.4818
eV
原始总能量
-130.4818
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
7.4060
总磁矩
-0.0003
μB

其他信息

原型 ID

AB3C3_307_spg63

分解产物

Ti6C5 V2C

计算时间

2023-08-04 18:45:46.601984

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: agm005994191).

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 agm005994191
data_agm005994191
_cell_length_a     4.34766
_cell_length_b     6.01446
_cell_length_c     6.01446
_cell_angle_alpha  92.14892
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.16046
_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 0.25000 0.62443 0.87292 1.00000
  Ti2 Ti 0.25000 0.12708 0.37557 1.00000
  Ti3 Ti 0.25000 0.11400 0.88601 1.00000
  Ti4 Ti 0.75000 0.37557 0.12708 1.00000
  Ti5 Ti 0.75000 0.87292 0.62443 1.00000
  Ti6 Ti 0.75000 0.88600 0.11399 1.00000
  V1 V 0.75000 0.35553 0.64447 1.00000
  V2 V 0.25000 0.64447 0.35553 1.00000
  C1 C 0.75000 0.61541 0.86369 1.00000
  C2 C 0.75000 0.13630 0.38459 1.00000
  C3 C 0.75000 0.12773 0.87227 1.00000
  C4 C 0.25000 0.38459 0.13631 1.00000
  C5 C 0.25000 0.86370 0.61541 1.00000
  C6 C 0.25000 0.87227 0.12773 1.00000
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