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Sr2NpHO6

Alexandria ALEX

Alex-ID: agm004940802 · 空间群: P1 (#1)

基础信息

化学式
Sr2NpHO6
Alex-ID
agm004940802
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
152.85
ų
晶胞参数 a
6.2560
Å
晶胞参数 b
6.7379
Å
晶胞参数 c
6.3640
Å
α 角
123.49
°
β 角
119.95
°
γ 角
99.73
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2NpHO6
Sr
2.00 · 20.0%
Np
1.00 · 10.0%
H
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0089
eV/atom
形成能
-2.9932
eV/atom
校正后总能量
-79.2405
eV
原始总能量
-75.0268
eV

电子结构

间接带隙
1.2752
eV
直接带隙
1.2918
eV
费米能级态密度
-0.0026
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1321_spg1

分解产物

SrO10 Sr2NpO5 SrNp(HO2)3 Sr(HO)2

计算时间

2022-07-23 18:24:06.413060

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: agm004940802).

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 agm004940802
data_agm004940802
_cell_length_a     6.25595
_cell_length_b     6.73795
_cell_length_c     6.36402
_cell_angle_alpha  123.49390
_cell_angle_beta   119.94794
_cell_angle_gamma  99.72529
_cell_volume       152.84597
_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
  Sr1 Sr 0.75386 0.14229 0.43969 1.00000
  Sr2 Sr 0.21758 0.84085 0.49114 1.00000
  Np1 Np 0.00164 0.01046 0.99655 1.00000
  H1 H 0.59424 0.53866 0.26064 1.00000
  O1 O 0.60617 0.80454 0.83100 1.00000
  O2 O 0.76589 0.74908 0.42327 1.00000
  O3 O 0.37911 0.20532 0.11446 1.00000
  O4 O 0.89491 0.26997 0.97664 1.00000
  O5 O 0.18119 0.20540 0.48257 1.00000
  O6 O 0.10438 0.73738 0.98197 1.00000
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