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UV3(MoN3)2

Alexandria ALEX

Alex-ID: agm044125970 · 空间群: C2/m (#12)

基础信息

化学式
UV3(MoN3)2
Alex-ID
agm044125970
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
123.99
ų
晶胞参数 a
6.7522
Å
晶胞参数 b
6.7522
Å
晶胞参数 c
6.2789
Å
α 角
78.28
°
β 角
78.28
°
γ 角
26.29
°

组成

元素组成(原子分数)
组成信息
化学式
UV3(MoN3)2
U
1.00 · 8.3%
V
3.00 · 25.0%
Mo
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.2199
eV/atom
形成能
-0.9596
eV/atom
校正后总能量
-119.5363
eV
原始总能量
-119.5363
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
8.7857
总磁矩
0.4136
μB

其他信息

原型 ID

AB2C3D6_166_spg12

分解产物

Mo2N VN U4N7 MoN

计算时间

2024-10-15 05:30:08.962874

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: agm044125970).

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 agm044125970
data_agm044125970
_cell_length_a     6.75221
_cell_length_b     6.75221
_cell_length_c     6.27887
_cell_angle_alpha  78.27681
_cell_angle_beta   78.27681
_cell_angle_gamma  26.28681
_cell_volume       123.98770
_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 0.50000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.82215 0.82215 0.78185 1.00000
  V3 V 0.17785 0.17785 0.21815 1.00000
  Mo1 Mo 0.83360 0.83360 0.32599 1.00000
  Mo2 Mo 0.16640 0.16640 0.67401 1.00000
  N1 N 0.32550 0.32550 0.08183 1.00000
  N2 N 0.66458 0.66458 0.41831 1.00000
  N3 N 0.67450 0.67450 0.91817 1.00000
  N4 N 0.99265 0.99265 0.72777 1.00000
  N5 N 0.00735 0.00735 0.27223 1.00000
  N6 N 0.33542 0.33542 0.58169 1.00000
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