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Pm4I5N2

Alexandria ALEX

Alex-ID: agm005656597 · 空间群: C2/m (#12)

基础信息

化学式
Pm4I5N2
Alex-ID
agm005656597
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
363.60
ų
晶胞参数 a
3.9156
Å
晶胞参数 b
8.7914
Å
晶胞参数 c
15.3740
Å
α 角
135.67
°
β 角
97.32
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4I5N2
Pm
4.00 · 36.4%
I
5.00 · 45.5%
N
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1125
eV/atom
形成能
-1.3813
eV/atom
校正后总能量
-57.8524
eV
原始总能量
-57.8524
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
0.5059
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_976_spg12

分解产物

Pm4I5N Pm2I3N PmN

计算时间

2023-06-22 08:08:47.738997

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: agm005656597).

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 agm005656597
data_agm005656597
_cell_length_a     3.91562
_cell_length_b     8.79138
_cell_length_c     15.37398
_cell_angle_alpha  135.67365
_cell_angle_beta   97.31624
_cell_angle_gamma  90.00000
_cell_volume       363.60274
_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
  Pm1 Pm 0.35923 0.17169 0.71846 1.00000
  Pm2 Pm 0.01326 0.72351 0.02652 1.00000
  Pm3 Pm 0.64077 0.82831 0.28154 1.00000
  Pm4 Pm 0.98674 0.27649 0.97348 1.00000
  I1 I 0.80245 0.28639 0.60490 1.00000
  I2 I 0.19755 0.71361 0.39510 1.00000
  I3 I 0.83414 0.81716 0.66829 1.00000
  I4 I 0.50000 0.00000 0.00000 1.00000
  I5 I 0.16586 0.18284 0.33171 1.00000
  N1 N 0.92963 0.35585 0.85926 1.00000
  N2 N 0.07037 0.64415 0.14074 1.00000
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