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Ti3NbC4

Alexandria ALEX

Alex-ID: agm006009268 · 空间群: Cmmm (#65)

基础信息

化学式
Ti3NbC4
Alex-ID
agm006009268
元素数
3
位点数
8
空间群
Cmmm (#65)
晶系
orthorhombic
体积
84.17
ų
晶胞参数 a
3.1065
Å
晶胞参数 b
5.3598
Å
晶胞参数 c
5.3598
Å
α 角
70.60
°
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
Ti3NbC4
Nb
1.00 · 12.5%
C
4.00 · 50.0%
Ti
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7559
eV/atom
校正后总能量
-76.6969
eV
原始总能量
-76.6969
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
1.6545
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_8_spg65

分解产物

Ti3NbC4

计算时间

2023-10-19 23:54:52

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: agm006009268).

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 agm006009268
data_agm006009268
_cell_length_a     3.10650
_cell_length_b     5.35977
_cell_length_c     5.35977
_cell_angle_alpha  70.59845
_cell_angle_beta   89.99999
_cell_angle_gamma  89.99997
_cell_volume       84.17332
_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
  Nb1 Nb 0.49996 0.50013 0.99995 1.00000
  C1 C 0.99996 0.75503 0.74506 1.00000
  C2 C 0.49997 0.75224 0.25211 1.00000
  C3 C 0.99996 0.24522 0.25487 1.00000
  C4 C 0.49994 0.24798 0.74785 1.00000
  Ti1 Ti 0.49995 0.00011 0.49998 1.00000
  Ti2 Ti 0.99994 0.00012 0.99999 1.00000
  Ti3 Ti 0.99998 0.50009 0.49996 1.00000
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