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V2OsN4

Alexandria ALEX

Alex-ID: agm015060652 · 空间群: P2_1/m (#11)

基础信息

化学式
V2OsN4
Alex-ID
agm015060652
元素数
3
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
149.59
ų
晶胞参数 a
5.2624
Å
晶胞参数 b
5.5735
Å
晶胞参数 c
5.3809
Å
α 角
71.41
°
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
V2OsN4
V
4.00 · 28.6%
Os
2.00 · 14.3%
N
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.4236
eV/atom
形成能
-0.3503
eV/atom
校正后总能量
-127.4574
eV
原始总能量
-127.4574
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1000
eV
费米能级态密度
5.4239
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_206_spg11

分解产物

N2 Os VN

计算时间

2024-10-14 22:50:13.784008

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: agm015060652).

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 agm015060652
data_agm015060652
_cell_length_a     5.26244
_cell_length_b     5.57349
_cell_length_c     5.38088
_cell_angle_alpha  71.41256
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.58965
_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
  V1 V 0.75000 0.14867 0.43965 1.00000
  V2 V 0.25000 0.85133 0.56035 1.00000
  V3 V 0.25000 0.81599 0.06838 1.00000
  V4 V 0.75000 0.18401 0.93162 1.00000
  Os1 Os 0.75000 0.68420 0.26982 1.00000
  Os2 Os 0.25000 0.31580 0.73018 1.00000
  N1 N 0.51556 0.97411 0.25723 1.00000
  N2 N 0.75000 0.43737 0.60662 1.00000
  N3 N 0.25000 0.56263 0.39338 1.00000
  N4 N 0.98444 0.97411 0.25723 1.00000
  N5 N 0.25000 0.57916 0.87978 1.00000
  N6 N 0.01556 0.02589 0.74277 1.00000
  N7 N 0.48444 0.02589 0.74277 1.00000
  N8 N 0.75000 0.42084 0.12022 1.00000
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