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U2Ti(NbN2)3

Alexandria ALEX

Alex-ID: agm044367190 · 空间群: C2/m (#12)

基础信息

化学式
U2Ti(NbN2)3
Alex-ID
agm044367190
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
142.11
ų
晶胞参数 a
5.6322
Å
晶胞参数 b
5.6322
Å
晶胞参数 c
5.5246
Å
α 角
80.21
°
β 角
80.21
°
γ 角
120.36
°

组成

元素组成(原子分数)
组成信息
化学式
U2Ti(NbN2)3
U
2.00 · 16.7%
Ti
1.00 · 8.3%
Nb
3.00 · 25.0%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0865
eV/atom
形成能
-1.4378
eV/atom
校正后总能量
-125.6486
eV
原始总能量
-125.6486
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
10.4684
总磁矩
1.3629
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

TiN UNbN2 NbN

计算时间

2024-08-14 21:45:41.486792

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: agm044367190).

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 agm044367190
data_agm044367190
_cell_length_a     5.63224
_cell_length_b     5.63224
_cell_length_c     5.52459
_cell_angle_alpha  80.21256
_cell_angle_beta   80.21256
_cell_angle_gamma  120.35830
_cell_volume       142.11162
_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
  U1 U 0.66607 0.33393 0.00000 1.00000
  U2 U 0.33393 0.66607 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.83667 0.16333 0.50000 1.00000
  Nb2 Nb 0.16333 0.83667 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  N1 N 0.59409 0.91611 0.25349 1.00000
  N2 N 0.76304 0.76304 0.74407 1.00000
  N3 N 0.40591 0.08389 0.74651 1.00000
  N4 N 0.91611 0.59409 0.25349 1.00000
  N5 N 0.23696 0.23696 0.25593 1.00000
  N6 N 0.08389 0.40591 0.74651 1.00000
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