U2NbN3

Alexandria ALEX

Alex-ID: agm016356161 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

U2NbN3

Alex-ID

agm016356161

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

315.99

Å³

晶胞参数 a

4.7436

晶胞参数 b

6.6424

晶胞参数 c

10.0285

α 角

90.00

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

U2NbN3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0513

eV/atom

形成能

-1.4446

eV/atom

校正后总能量

-260.6849

原始总能量

-260.6849

电子结构

间接带隙

0.0000

直接带隙

0.0040

费米能级态密度

30.2617

总磁矩

8.0281

μB

其他信息

原型 ID

AB2C3_35_spg14

分解产物

UNbN2 UN

计算时间

2024-10-14 20:31:18.421603

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: agm016356161).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm016356161
data_agm016356161
_cell_length_a     4.74359
_cell_length_b     6.64237
_cell_length_c     10.02853
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.98558
_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 0.75000 0.87951 0.25238 1.00000
  U2 U 0.75000 0.37951 0.24762 1.00000
  U3 U 0.75000 0.86763 0.91745 1.00000
  U4 U 0.75000 0.36763 0.58255 1.00000
  U5 U 0.25000 0.63237 0.41745 1.00000
  U6 U 0.25000 0.13237 0.08255 1.00000
  U7 U 0.25000 0.62049 0.75238 1.00000
  U8 U 0.25000 0.12049 0.74762 1.00000
  Nb1 Nb 0.75000 0.86929 0.58430 1.00000
  Nb2 Nb 0.75000 0.36929 0.91570 1.00000
  Nb3 Nb 0.25000 0.63071 0.08430 1.00000
  Nb4 Nb 0.25000 0.13071 0.41570 1.00000
  N1 N 0.75000 0.61460 0.07684 1.00000
  N2 N 0.75000 0.11460 0.42316 1.00000
  N3 N 0.75000 0.63445 0.42340 1.00000
  N4 N 0.75000 0.13445 0.07660 1.00000
  N5 N 0.75000 0.61970 0.75045 1.00000
  N6 N 0.75000 0.11970 0.74955 1.00000
  N7 N 0.25000 0.88030 0.25045 1.00000
  N8 N 0.25000 0.38030 0.24955 1.00000
  N9 N 0.25000 0.86555 0.92340 1.00000
  N10 N 0.25000 0.36555 0.57660 1.00000
  N11 N 0.25000 0.88540 0.57684 1.00000
  N12 N 0.25000 0.38540 0.92316 1.00000

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