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Na3Pa3GaN8

Alexandria ALEX

Alex-ID: agm004701351 · 空间群: C2/m (#12)

基础信息

化学式
Na3Pa3GaN8
Alex-ID
agm004701351
元素数
4
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
238.38
ų
晶胞参数 a
6.6689
Å
晶胞参数 b
7.0462
Å
晶胞参数 c
6.9060
Å
α 角
119.10
°
β 角
90.00
°
γ 角
118.24
°

组成

元素组成(原子分数)
组成信息
化学式
Na3Pa3GaN8
Na
3.00 · 20.0%
Pa
3.00 · 20.0%
Ga
1.00 · 6.7%
N
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.4493
eV/atom
形成能
-0.8135
eV/atom
校正后总能量
-111.3042
eV
原始总能量
-111.3042
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0058
eV
费米能级态密度
8.8011
总磁矩
1.1100
μB

其他信息

原型 ID

AB3C3D8_26_spg12

分解产物

NaPaN2 NaN3 Pa7N12 GaN

计算时间

2022-07-03 00:07:23.205648

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: agm004701351).

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 agm004701351
data_agm004701351
_cell_length_a     6.66888
_cell_length_b     7.04621
_cell_length_c     6.90599
_cell_angle_alpha  119.09542
_cell_angle_beta   90.00000
_cell_angle_gamma  118.24380
_cell_volume       238.38125
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  N1 N 0.27132 0.54265 0.30689 1.00000
  N2 N 0.72868 0.45735 0.69311 1.00000
  N3 N 0.74768 0.49536 0.29752 1.00000
  N4 N 0.25232 0.50464 0.70248 1.00000
  N5 N 0.78231 0.03463 0.32183 1.00000
  N6 N 0.21769 0.96537 0.67817 1.00000
  N7 N 0.25233 0.03463 0.32183 1.00000
  N8 N 0.74767 0.96537 0.67817 1.00000
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