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U6C3N

Alexandria ALEX

Alex-ID: agm005963513 · 空间群: P-1 (#2)

基础信息

化学式
U6C3N
Alex-ID
agm005963513
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
159.52
ų
晶胞参数 a
6.9316
Å
晶胞参数 b
6.4503
Å
晶胞参数 c
6.0642
Å
α 角
125.00
°
β 角
127.08
°
γ 角
50.92
°

组成

元素组成(原子分数)
组成信息
化学式
U6C3N
U
6.00 · 60.0%
C
3.00 · 30.0%
N
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1932
eV/atom
形成能
-0.2467
eV/atom
校正后总能量
-105.8201
eV
原始总能量
-105.8201
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
19.0573
总磁矩
1.7895
μB

其他信息

原型 ID

AB3C6_1119_spg2

分解产物

UC U4CN3 U2C

计算时间

2023-09-13 15:50:20

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: agm005963513).

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 agm005963513
data_agm005963513
_cell_length_a     6.93164
_cell_length_b     6.45032
_cell_length_c     6.06418
_cell_angle_alpha  124.99571
_cell_angle_beta   127.08104
_cell_angle_gamma  50.92391
_cell_volume       159.52065
_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 0.87347 0.27273 0.38004 1.00000
  U2 U 0.77435 0.43111 0.97028 1.00000
  U3 U 0.55475 0.93554 0.70787 1.00000
  U4 U 0.22564 0.56890 0.02971 1.00000
  U5 U 0.44524 0.06447 0.29212 1.00000
  U6 U 0.12653 0.72728 0.61995 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  C2 C 0.83673 0.84255 0.18065 1.00000
  C3 C 0.16326 0.15746 0.81934 1.00000
  N1 N 1.00000 0.00000 1.00000 1.00000
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