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Ba2VN2

Alexandria ALEX

Alex-ID: agm002290973 · 空间群: C2/m (#12)

基础信息

化学式
Ba2VN2
Alex-ID
agm002290973
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
225.52
ų
晶胞参数 a
5.7873
Å
晶胞参数 b
6.7587
Å
晶胞参数 c
7.4000
Å
α 角
62.71
°
β 角
66.98
°
γ 角
64.65
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2VN2
N
4.00 · 40.0%
Ba
4.00 · 40.0%
V
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2127
eV/atom
形成能
-0.8044
eV/atom
校正后总能量
-65.7822
eV
原始总能量
-65.7822
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
4.6183
总磁矩
1.3278
μB

其他信息

原型 ID

AB2C2_44_spg12

分解产物

V2N Ba2VN3 Ba

计算时间

2023-03-26 10:09:40.245755

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: agm002290973).

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 agm002290973
data_agm002290973
_cell_length_a     5.78732
_cell_length_b     6.75867
_cell_length_c     7.39998
_cell_angle_alpha  62.71241
_cell_angle_beta   66.97955
_cell_angle_gamma  64.64718
_cell_volume       225.52319
_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
  N1 N 0.78467 0.77501 0.65573 1.00000
  N2 N 0.21533 0.22499 0.34427 1.00000
  N3 N 0.50752 0.80320 0.18193 1.00000
  N4 N 0.49248 0.19680 0.81807 1.00000
  Ba1 Ba 0.31603 0.74212 0.62586 1.00000
  Ba2 Ba 0.68397 0.25789 0.37414 1.00000
  Ba3 Ba 0.95907 0.29756 0.78429 1.00000
  Ba4 Ba 0.04093 0.70244 0.21571 1.00000
  V1 V 0.62453 0.87723 0.87381 1.00000
  V2 V 0.37547 0.12276 0.12620 1.00000
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