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NaPmSeO6

Alexandria ALEX

Alex-ID: agm005093290 · 空间群: P312 (#149)

基础信息

化学式
NaPmSeO6
Alex-ID
agm005093290
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
123.67
ų
晶胞参数 a
5.4543
Å
晶胞参数 b
5.4542
Å
晶胞参数 c
4.8006
Å
α 角
90.00
°
β 角
90.00
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
NaPmSeO6
Na
1.00 · 11.1%
Pm
1.00 · 11.1%
Se
1.00 · 11.1%
O
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.3233
eV/atom
形成能
-1.7880
eV/atom
校正后总能量
-55.4016
eV
原始总能量
-51.1879
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
4.9450
总磁矩
2.0000
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

NaPm(SeO4)2 PmO2 NaO4 Na2SeO4

计算时间

2022-12-17 21:03:52.408094

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: agm005093290).

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 agm005093290
data_agm005093290
_cell_length_a     5.45425
_cell_length_b     5.45421
_cell_length_c     4.80062
_cell_angle_alpha  90.00299
_cell_angle_beta   89.99639
_cell_angle_gamma  59.99009
_cell_volume       123.66629
_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 0.66661 0.66664 0.49995 1.00000
  Pm1 Pm 0.99995 0.99998 0.99997 1.00000
  Se1 Se 0.33334 0.33338 0.50000 1.00000
  O1 O 0.07317 0.31021 0.28782 1.00000
  O2 O 0.31023 0.07316 0.71216 1.00000
  O3 O 0.61646 0.31046 0.71231 1.00000
  O4 O 0.07292 0.61671 0.71207 1.00000
  O5 O 0.31038 0.61652 0.28770 1.00000
  O6 O 0.61671 0.07299 0.28794 1.00000
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