U3C2N

Alexandria ALEX

Alex-ID: agm005652364 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

U3C2N

Alex-ID

agm005652364

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

357.71

Å³

晶胞参数 a

6.0176

晶胞参数 b

6.0176

晶胞参数 c

11.0559

α 角

100.36

β 角

100.36

γ 角

109.83

组成

元素组成（原子分数）

组成信息

化学式

U3C2N

12.00 · 50.0%

8.00 · 33.3%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0191

eV/atom

形成能

-0.5819

eV/atom

校正后总能量

-255.0248

原始总能量

-255.0248

电子结构

间接带隙

0.0000

直接带隙

0.0010

费米能级态密度

48.5943

总磁矩

6.9532

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

UC U4CN3

计算时间

2023-08-07 08:48:31.440802

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: agm005652364).

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 agm005652364
data_agm005652364
_cell_length_a     6.01760
_cell_length_b     6.01760
_cell_length_c     11.05586
_cell_angle_alpha  100.36054
_cell_angle_beta   100.36054
_cell_angle_gamma  109.82630
_cell_volume       357.71086
_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 0.16652 0.66855 0.83249 1.00000
  U2 U 0.66596 0.16394 0.83249 1.00000
  U3 U 0.08348 0.08145 0.66751 1.00000
  U4 U 0.58403 0.58606 0.66751 1.00000
  U5 U 0.00207 0.50207 0.50000 1.00000
  U6 U 0.49793 0.99793 0.50000 1.00000
  U7 U 0.41394 0.41597 0.33249 1.00000
  U8 U 0.91855 0.91652 0.33249 1.00000
  U9 U 0.83606 0.33404 0.16751 1.00000
  U10 U 0.33145 0.83348 0.16751 1.00000
  U11 U 0.24793 0.24793 0.00000 1.00000
  U12 U 0.75207 0.75207 1.00000 1.00000
  C1 C 0.99942 0.49942 0.99884 1.00000
  C2 C 0.41692 0.41692 0.83385 1.00000
  C3 C 0.83307 0.33307 0.66615 1.00000
  C4 C 0.25058 0.25058 0.50116 1.00000
  C5 C 0.74942 0.74942 0.49884 1.00000
  C6 C 0.66693 0.16693 0.33385 1.00000
  C7 C 0.58308 0.58308 0.16615 1.00000
  C8 C 0.50058 0.00058 0.00116 1.00000
  N1 N 0.91677 0.91677 0.83354 1.00000
  N2 N 0.33323 0.83323 0.66646 1.00000
  N3 N 0.16677 0.66677 0.33354 1.00000
  N4 N 0.08323 0.08323 0.16646 1.00000

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