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Pa2VZnN6

Alexandria ALEX

Alex-ID: agm004971124 · 空间群: P2_1/c (#14)

基础信息

化学式
Pa2VZnN6
Alex-ID
agm004971124
元素数
4
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
235.52
ų
晶胞参数 a
5.3792
Å
晶胞参数 b
5.7885
Å
晶胞参数 c
7.5644
Å
α 角
90.00
°
β 角
90.79
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2VZnN6
Pa
4.00 · 20.0%
V
2.00 · 10.0%
Zn
2.00 · 10.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.2223
eV/atom
形成能
-1.1308
eV/atom
校正后总能量
-176.8333
eV
原始总能量
-176.8333
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.9000
总磁矩
0.0004
μB

其他信息

原型 ID

ABC2D6_406_spg14

分解产物

VZn2N3 Pa7N12 VN N2

计算时间

2022-07-29 01:53:18.781866

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: agm004971124).

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 agm004971124
data_agm004971124
_cell_length_a     5.37922
_cell_length_b     5.78852
_cell_length_c     7.56442
_cell_angle_alpha  90.00000
_cell_angle_beta   90.78798
_cell_angle_gamma  90.00000
_cell_volume       235.51653
_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
  Pa1 Pa 0.01825 0.92022 0.24610 1.00000
  Pa2 Pa 0.51825 0.57978 0.74610 1.00000
  Pa3 Pa 0.98175 0.07978 0.75390 1.00000
  Pa4 Pa 0.48175 0.42022 0.25390 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  N1 N 0.33505 0.69876 0.06603 1.00000
  N2 N 0.83505 0.80124 0.56603 1.00000
  N3 N 0.66495 0.30124 0.93397 1.00000
  N4 N 0.16495 0.19876 0.43397 1.00000
  N5 N 0.30563 0.66818 0.44442 1.00000
  N6 N 0.80563 0.83182 0.94442 1.00000
  N7 N 0.69437 0.33182 0.55558 1.00000
  N8 N 0.19437 0.16818 0.05558 1.00000
  N9 N 0.87881 0.55393 0.25831 1.00000
  N10 N 0.37881 0.94607 0.75831 1.00000
  N11 N 0.12119 0.44607 0.74169 1.00000
  N12 N 0.62119 0.05393 0.24169 1.00000
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