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Ti4Nb3VC8

Alexandria ALEX

Alex-ID: agm045005371 · 空间群: R-3m (#166)

基础信息

化学式
Ti4Nb3VC8
Alex-ID
agm045005371
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
168.63
ų
晶胞参数 a
6.2021
Å
晶胞参数 b
6.2021
Å
晶胞参数 c
6.2021
Å
α 角
59.98
°
β 角
59.98
°
γ 角
59.98
°

组成

元素组成(原子分数)
组成信息
化学式
Ti4Nb3VC8
Ti
4.00 · 25.0%
Nb
3.00 · 18.8%
V
1.00 · 6.3%
C
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0295
eV/atom
形成能
-0.6469
eV/atom
校正后总能量
-155.0483
eV
原始总能量
-155.0483
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
6.4728
总磁矩
0.0011
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Ti2NbC3 V6C5 Nb6C5 C

计算时间

2024-08-07 15:55:42.379613

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: agm045005371).

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 agm045005371
data_agm045005371
_cell_length_a     6.20207
_cell_length_b     6.20207
_cell_length_c     6.20207
_cell_angle_alpha  59.98313
_cell_angle_beta   59.98313
_cell_angle_gamma  59.98313
_cell_volume       168.62736
_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 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  Ti3 Ti 0.00000 0.00000 0.50000 1.00000
  Ti4 Ti 0.00000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  C1 C 0.75278 0.24222 0.75278 1.00000
  C2 C 0.75278 0.75278 0.24222 1.00000
  C3 C 0.75275 0.75275 0.75275 1.00000
  C4 C 0.24222 0.75278 0.75278 1.00000
  C5 C 0.75778 0.24722 0.24722 1.00000
  C6 C 0.24725 0.24725 0.24725 1.00000
  C7 C 0.24722 0.24722 0.75778 1.00000
  C8 C 0.24722 0.75778 0.24722 1.00000
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