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Pa2VSiN5

Alexandria ALEX

Alex-ID: agm005151853 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pa2VSiN5
Alex-ID
agm005151853
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
208.45
ų
晶胞参数 a
3.1511
Å
晶胞参数 b
6.9663
Å
晶胞参数 c
9.7487
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.07
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2VSiN5
Pa
4.00 · 22.2%
V
2.00 · 11.1%
Si
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2092
eV/atom
形成能
-1.4402
eV/atom
校正后总能量
-172.5256
eV
原始总能量
-172.5256
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
11.2904
总磁矩
2.6764
μB

其他信息

原型 ID

ABC2D5_216_spg36

分解产物

Pa2N3 V5Si3N VN Si3N4

计算时间

2023-01-16 22:50:54.356450

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: agm005151853).

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 agm005151853
data_agm005151853
_cell_length_a     3.15107
_cell_length_b     6.96631
_cell_length_c     9.74866
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.07138
_cell_volume       208.45116
_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 0.85822 0.71644 0.81263 1.00000
  Pa2 Pa 0.11795 0.23590 0.68092 1.00000
  Pa3 Pa 0.14178 0.28356 0.31263 1.00000
  Pa4 Pa 0.88205 0.76410 0.18092 1.00000
  V1 V 0.78744 0.57488 0.51917 1.00000
  V2 V 0.21256 0.42512 0.01917 1.00000
  Si1 Si 0.55430 0.10859 0.94765 1.00000
  Si2 Si 0.44570 0.89141 0.44765 1.00000
  N1 N 0.36138 0.72275 0.00468 1.00000
  N2 N 0.67931 0.35862 0.87729 1.00000
  N3 N 0.49575 0.99151 0.78731 1.00000
  N4 N 0.29107 0.58215 0.66078 1.00000
  N5 N 0.95431 0.90861 0.53354 1.00000
  N6 N 0.63862 0.27725 0.50468 1.00000
  N7 N 0.32069 0.64138 0.37729 1.00000
  N8 N 0.50425 0.00849 0.28731 1.00000
  N9 N 0.70893 0.41785 0.16078 1.00000
  N10 N 0.04569 0.09139 0.03354 1.00000
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