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Na3PmU2N6

Alexandria ALEX

Alex-ID: agm004620140 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Na3PmU2N6
Alex-ID
agm004620140
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
185.58
ų
晶胞参数 a
3.5726
Å
晶胞参数 b
7.0188
Å
晶胞参数 c
7.8045
Å
α 角
102.70
°
β 角
103.23
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Na3PmU2N6
Na
3.00 · 25.0%
Pm
1.00 · 8.3%
U
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.2061
eV/atom
校正后总能量
-93.4720
eV
原始总能量
-93.4720
eV

电子结构

间接带隙
0.9387
eV
直接带隙
0.9387
eV
费米能级态密度
-0.0229
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_305_spg12

分解产物

Na3PmU2N6

计算时间

2022-06-28 07:27:47.706230

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: agm004620140).

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 agm004620140
data_agm004620140
_cell_length_a     3.57257
_cell_length_b     7.01875
_cell_length_c     7.80446
_cell_angle_alpha  102.70138
_cell_angle_beta   103.23115
_cell_angle_gamma  90.00000
_cell_volume       185.57919
_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 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.83100 0.16580 0.66200 1.00000
  Na3 Na 0.16900 0.83420 0.33800 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  U1 U 0.83288 0.66915 0.66576 1.00000
  U2 U 0.16712 0.33085 0.33424 1.00000
  N1 N 0.33605 0.86183 0.67209 1.00000
  N2 N 0.68672 0.54614 0.37343 1.00000
  N3 N 0.66395 0.13817 0.32791 1.00000
  N4 N 0.02885 0.24934 0.05770 1.00000
  N5 N 0.97115 0.75066 0.94230 1.00000
  N6 N 0.31328 0.45386 0.62657 1.00000
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