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PmNpSeO2

Alexandria ALEX

Alex-ID: agm005010081 · 空间群: I4mm (#107)

基础信息

化学式
PmNpSeO2
Alex-ID
agm005010081
元素数
4
位点数
5
空间群
I4mm (#107)
晶系
tetragonal
体积
93.49
ų
晶胞参数 a
3.8885
Å
晶胞参数 b
3.8885
Å
晶胞参数 c
6.7670
Å
α 角
106.70
°
β 角
106.70
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PmNpSeO2
Pm
1.00 · 20.0%
Np
1.00 · 20.0%
Se
1.00 · 20.0%
O
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.1113
eV/atom
形成能
-2.8949
eV/atom
校正后总能量
-45.5731
eV
原始总能量
-44.1685
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
9.0030
总磁矩
4.0000
μB

其他信息

原型 ID

ABCD2_1563_spg119

分解产物

Np2SeO2 Pm2SeO2

计算时间

2022-07-04 22:03:32.279040

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: agm005010081).

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 agm005010081
data_agm005010081
_cell_length_a     3.88847
_cell_length_b     3.88847
_cell_length_c     6.76698
_cell_angle_alpha  106.69712
_cell_angle_beta   106.69712
_cell_angle_gamma  90.00000
_cell_volume       93.49125
_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 0.14901 0.14901 0.29802 1.00000
  Np1 Np 0.85037 0.85037 0.70073 1.00000
  Se1 Se 0.49845 0.49845 0.99690 1.00000
  O1 O 0.75109 0.25109 0.50217 1.00000
  O2 O 0.25109 0.75109 0.50217 1.00000
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