U(V2N3)2

Alexandria ALEX

Alex-ID: agm026782874 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

U(V2N3)2

Alex-ID

agm026782874

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

212.71

Å³

晶胞参数 a

5.0420

晶胞参数 b

5.0420

晶胞参数 c

14.6122

α 角

90.00

β 角

90.00

γ 角

145.07

组成

元素组成（原子分数）

组成信息

化学式

U(V2N3)2

2.00 · 9.1%

8.00 · 36.4%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.1519

eV/atom

形成能

-1.2719

eV/atom

校正后总能量

-218.9372

原始总能量

-218.9372

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

12.6160

总磁矩

2.1334

μB

其他信息

原型 ID

AB4C6_303_spg63

分解产物

UN2 VN

计算时间

2024-10-22 16:54:42.465446

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: agm026782874).

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 agm026782874
data_agm026782874
_cell_length_a     5.04199
_cell_length_b     5.04199
_cell_length_c     14.61224
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.06668
_cell_volume       212.71031
_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 0.33865 0.66135 0.75000 1.00000
  U2 U 0.66135 0.33865 0.25000 1.00000
  V1 V 0.15048 0.84952 0.04183 1.00000
  V2 V 0.60003 0.39997 0.62290 1.00000
  V3 V 0.84952 0.15048 0.95817 1.00000
  V4 V 0.39997 0.60003 0.37710 1.00000
  V5 V 0.15048 0.84952 0.45817 1.00000
  V6 V 0.84952 0.15048 0.54183 1.00000
  V7 V 0.39997 0.60003 0.12290 1.00000
  V8 V 0.60003 0.39997 0.87710 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.96222 0.03778 0.84210 1.00000
  N4 N 0.03778 0.96222 0.15790 1.00000
  N5 N 0.03778 0.96222 0.34210 1.00000
  N6 N 0.96222 0.03778 0.65790 1.00000
  N7 N 0.23572 0.76428 0.90954 1.00000
  N8 N 0.76428 0.23572 0.09046 1.00000
  N9 N 0.76428 0.23572 0.40954 1.00000
  N10 N 0.23572 0.76428 0.59046 1.00000
  N11 N 0.65954 0.34046 0.75000 1.00000
  N12 N 0.34046 0.65954 0.25000 1.00000

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