导航

HEAS Data Platform · 材料科学计算数据库

NaPa3(ReN3)4

Alexandria ALEX

Alex-ID: agm004708917 · 空间群: R32 (#155)

基础信息

化学式
NaPa3(ReN3)4
Alex-ID
agm004708917
元素数
4
位点数
20
空间群
R32 (#155)
晶系
trigonal
体积
358.06
ų
晶胞参数 a
7.3070
Å
晶胞参数 b
7.3070
Å
晶胞参数 c
7.3070
Å
α 角
102.38
°
β 角
102.38
°
γ 角
102.38
°

组成

元素组成(原子分数)
组成信息
化学式
NaPa3(ReN3)4
Na
1.00 · 5.0%
Pa
3.00 · 15.0%
Re
4.00 · 20.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.3585
eV/atom
形成能
-0.5793
eV/atom
校正后总能量
-186.6224
eV
原始总能量
-186.6224
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
7.9742
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D12_100_spg155

分解产物

Na2ReN3 NaN4 Pa5(ReN6)2 ReN

计算时间

2022-07-03 15:01:28.092994

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: agm004708917).

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 agm004708917
data_agm004708917
_cell_length_a     7.30704
_cell_length_b     7.30704
_cell_length_c     7.30704
_cell_angle_alpha  102.38413
_cell_angle_beta   102.38413
_cell_angle_gamma  102.38413
_cell_volume       358.05932
_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
  Pa1 Pa 0.55999 0.44001 0.00000 1.00000
  Pa2 Pa 0.44001 0.00000 0.55999 1.00000
  Pa3 Pa 0.00000 0.55999 0.44001 1.00000
  Re1 Re 0.94027 0.05973 0.50000 1.00000
  Re2 Re 0.05973 0.50000 0.94027 1.00000
  Re3 Re 0.50000 0.94027 0.05973 1.00000
  Re4 Re 0.50000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.34081 0.65919 1.00000
  N2 N 0.89904 0.50000 0.10096 1.00000
  N3 N 0.10096 0.89904 0.50000 1.00000
  N4 N 0.50000 0.10096 0.89904 1.00000
  N5 N 0.37648 0.97613 0.24680 1.00000
  N6 N 0.24680 0.37648 0.97613 1.00000
  N7 N 0.97613 0.24680 0.37648 1.00000
  N8 N 0.62352 0.75320 0.02387 1.00000
  N9 N 0.02387 0.62352 0.75320 1.00000
  N10 N 0.75320 0.02387 0.62352 1.00000
  N11 N 0.65919 0.50000 0.34081 1.00000
  N12 N 0.34081 0.65919 0.50000 1.00000
获取直接链接