Pm5UN6

Alexandria ALEX

Alex-ID: agm006129883 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pm5UN6

Alex-ID

agm006129883

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

192.85

Å³

晶胞参数 a

6.1781

晶胞参数 b

6.1863

晶胞参数 c

6.1822

α 角

59.98

β 角

80.39

γ 角

70.50

组成

元素组成（原子分数）

组成信息

化学式

Pm5UN6

6.00 · 50.0%

1.00 · 8.3%

5.00 · 41.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.6797

eV/atom

校正后总能量

-102.9128

原始总能量

-102.9128

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

5.5634

总磁矩

0.0015

μB

其他信息

原型 ID

AB5C6_8_spg12

分解产物

Pm5UN6

计算时间

2023-09-02 19:44:44.168553

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: agm006129883).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006129883
data_agm006129883
_cell_length_a     6.17809
_cell_length_b     6.18626
_cell_length_c     6.18225
_cell_angle_alpha  59.97853
_cell_angle_beta   80.38787
_cell_angle_gamma  70.50416
_cell_volume       192.85166
_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
  N1 N 0.76930 0.07705 0.30201 1.00000
  N2 N 0.23070 0.62094 0.30201 1.00000
  N3 N 0.23274 0.22601 0.00000 1.00000
  N4 N 0.76726 0.77399 1.00000 1.00000
  N5 N 0.76930 0.37906 0.69799 1.00000
  N6 N 0.23070 0.92295 0.69799 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.16659 0.66683 1.00000
  Pm2 Pm 0.00000 0.33365 0.33270 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 1.00000 0.66635 0.66730 1.00000
  Pm5 Pm 0.50000 0.83341 0.33317 1.00000

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