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U3TeN3

Alexandria ALEX

Alex-ID: agm003548974 · 空间群: R-3 (#148)

基础信息

化学式
U3TeN3
Alex-ID
agm003548974
元素数
3
位点数
14
空间群
R-3 (#148)
晶系
trigonal
体积
286.29
ų
晶胞参数 a
6.6561
Å
晶胞参数 b
6.6561
Å
晶胞参数 c
8.3932
Å
α 角
66.64
°
β 角
66.64
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
U3TeN3
U
6.00 · 42.9%
Te
2.00 · 14.3%
N
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1489
eV/atom
形成能
-1.3452
eV/atom
校正后总能量
-140.5597
eV
原始总能量
-140.5597
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
24.6521
总磁矩
13.9638
μB

其他信息

原型 ID

AB3C3_406_spg148

分解产物

U2TeN2 UN

计算时间

2022-04-03 05:37:27.269204

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: agm003548974).

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 agm003548974
data_agm003548974
_cell_length_a     6.65610
_cell_length_b     6.65610
_cell_length_c     8.39321
_cell_angle_alpha  66.63940
_cell_angle_beta   66.63940
_cell_angle_gamma  60.00000
_cell_volume       286.29392
_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 0.23434 0.55511 0.31416 1.00000
  U2 U 0.89640 0.23434 0.31416 1.00000
  U3 U 0.55511 0.89640 0.31416 1.00000
  U4 U 0.44489 0.10360 0.68584 1.00000
  U5 U 0.10360 0.76566 0.68584 1.00000
  U6 U 0.76566 0.44489 0.68584 1.00000
  Te1 Te 0.33344 0.33344 0.99967 1.00000
  Te2 Te 0.66656 0.66656 0.00033 1.00000
  N1 N 0.45606 0.79478 0.62111 1.00000
  N2 N 0.79478 0.12804 0.62111 1.00000
  N3 N 0.12804 0.45606 0.62111 1.00000
  N4 N 0.87196 0.54394 0.37889 1.00000
  N5 N 0.20522 0.87196 0.37889 1.00000
  N6 N 0.54394 0.20522 0.37889 1.00000
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