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TiNb3(FeN2)4

Alexandria ALEX

Alex-ID: agm058935409 · 空间群: R-3m (#166)

基础信息

化学式
TiNb3(FeN2)4
Alex-ID
agm058935409
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
163.76
ų
晶胞参数 a
6.1033
Å
晶胞参数 b
6.1033
Å
晶胞参数 c
6.1033
Å
α 角
60.83
°
β 角
60.83
°
γ 角
60.83
°

组成

元素组成(原子分数)
组成信息
化学式
TiNb3(FeN2)4
Ti
1.00 · 6.3%
Nb
3.00 · 18.8%
Fe
4.00 · 25.0%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2663
eV/atom
形成能
-0.6119
eV/atom
校正后总能量
-145.3644
eV
原始总能量
-145.3644
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
7.4937
总磁矩
13.7578
μB

其他信息

原型 ID

AB3C4D8_63_spg12

分解产物

Fe3N Nb5N6 TiN FeN

计算时间

2024-08-15 01:32:48.695294

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: agm058935409).

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 agm058935409
data_agm058935409
_cell_length_a     6.10327
_cell_length_b     6.10327
_cell_length_c     6.10327
_cell_angle_alpha  60.82785
_cell_angle_beta   60.82785
_cell_angle_gamma  60.82785
_cell_volume       163.75949
_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 0.00000 0.00000 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
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Fe4 Fe 0.00000 0.50000 0.00000 1.00000
  N1 N 0.75615 0.24693 0.75615 1.00000
  N2 N 0.75615 0.75615 0.24693 1.00000
  N3 N 0.74895 0.74895 0.74895 1.00000
  N4 N 0.24693 0.75615 0.75615 1.00000
  N5 N 0.75307 0.24385 0.24385 1.00000
  N6 N 0.25105 0.25105 0.25105 1.00000
  N7 N 0.24385 0.24385 0.75307 1.00000
  N8 N 0.24385 0.75307 0.24385 1.00000
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