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U3Ta3NbN8

Alexandria ALEX

Alex-ID: agm065632515 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
U3Ta3NbN8
Alex-ID
agm065632515
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
188.65
ų
晶胞参数 a
6.4458
Å
晶胞参数 b
6.4458
Å
晶胞参数 c
6.4458
Å
α 角
59.83
°
β 角
59.83
°
γ 角
59.83
°

组成

元素组成（原子分数）
组成信息
化学式
U3Ta3NbN8
U
3.00 · 20.0%
Ta
3.00 · 20.0%
Nb
1.00 · 6.7%
N
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0927
eV/atom
形成能
-1.4061
eV/atom
校正后总能量
-164.2032
eV
原始总能量
-164.2032
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
14.6251
总磁矩
2.9833
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

UTaN2 UNbN2 U4N7 TaN

计算时间

2024-10-15 13:22:48.950197

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: agm065632515).

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 agm065632515
data_agm065632515
_cell_length_a     6.44584
_cell_length_b     6.44584
_cell_length_c     6.44584
_cell_angle_alpha  59.83010
_cell_angle_beta   59.83010
_cell_angle_gamma  59.83010
_cell_volume       188.64535
_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 0.00000 0.50000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.50000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.00000 1.00000
  Ta3 Ta 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.76017 0.76017 0.76017 1.00000
  N2 N 0.23983 0.23983 0.23983 1.00000
  N3 N 0.77065 0.24672 0.24672 1.00000
  N4 N 0.22935 0.75328 0.75328 1.00000
  N5 N 0.24672 0.77065 0.24672 1.00000
  N6 N 0.75328 0.22935 0.75328 1.00000
  N7 N 0.24672 0.24672 0.77065 1.00000
  N8 N 0.75328 0.75328 0.22935 1.00000
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