导航

HEAS Data Platform · 材料科学计算数据库

Na3LaN6

Alexandria ALEX

Alex-ID: agm005254562 · 空间群: Fddd (#70)

基础信息

化学式
Na3LaN6
Alex-ID
agm005254562
元素数
3
位点数
20
空间群
Fddd (#70)
晶系
orthorhombic
体积
444.18
ų
晶胞参数 a
12.1308
Å
晶胞参数 b
11.3803
Å
晶胞参数 c
6.6989
Å
α 角
79.71
°
β 角
67.38
°
γ 角
32.91
°

组成

元素组成(原子分数)
组成信息
化学式
Na3LaN6
Na
6.00 · 30.0%
La
2.00 · 10.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
1.8928
eV/atom
形成能
1.3312
eV/atom
校正后总能量
-86.5755
eV
原始总能量
-86.5755
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0275
eV
费米能级态密度
7.1667
总磁矩
24.0000
μB

其他信息

原型 ID

AB3C6_59_spg70

分解产物

LaN Na NaN3

计算时间

2023-05-08 08:13:41.942483

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: agm005254562).

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 agm005254562
data_agm005254562
_cell_length_a     12.13082
_cell_length_b     11.38026
_cell_length_c     6.69888
_cell_angle_alpha  79.71270
_cell_angle_beta   67.37578
_cell_angle_gamma  32.91151
_cell_volume       444.18330
_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 0.75000 0.75000 0.75000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Na3 Na 0.41542 0.41542 0.08458 1.00000
  Na4 Na 0.08458 0.08458 0.41542 1.00000
  Na5 Na 0.83458 0.83458 0.16542 1.00000
  Na6 Na 0.16542 0.16542 0.83458 1.00000
  La1 La 0.25000 0.25000 0.25000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  N1 N 0.47335 0.02665 0.47335 1.00000
  N2 N 0.02665 0.47335 0.02665 1.00000
  N3 N 0.77665 0.22335 0.77665 1.00000
  N4 N 0.22335 0.77665 0.22335 1.00000
  N5 N 0.98272 0.37340 0.59106 1.00000
  N6 N 0.37340 0.98272 0.05282 1.00000
  N7 N 0.59106 0.05282 0.98272 1.00000
  N8 N 0.05282 0.59106 0.37340 1.00000
  N9 N 0.26728 0.87660 0.65894 1.00000
  N10 N 0.87660 0.26728 0.19718 1.00000
  N11 N 0.65894 0.19718 0.26728 1.00000
  N12 N 0.19718 0.65894 0.87660 1.00000
获取直接链接