SrNp(HO2)3

Alexandria ALEX

Alex-ID: agm006751685 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SrNp(HO2)3

Alex-ID

agm006751685

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

279.16

Å³

晶胞参数 a

6.9085

晶胞参数 b

6.8457

晶胞参数 c

6.9444

α 角

109.88

β 角

114.36

γ 角

88.09

组成

元素组成（原子分数）

组成信息

化学式

SrNp(HO2)3

2.00 · 9.1%

6.00 · 27.3%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.4956

eV/atom

校正后总能量

-163.0996

原始总能量

-154.6721

电子结构

间接带隙

1.4551

直接带隙

1.4584

费米能级态密度

-0.0002

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3D6_49_spg2

分解产物

SrNp(HO2)3

计算时间

2024-12-03 06:53:06

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: agm006751685).

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 agm006751685
data_agm006751685
_cell_length_a     6.90846
_cell_length_b     6.84572
_cell_length_c     6.94442
_cell_angle_alpha  109.87561
_cell_angle_beta   114.36356
_cell_angle_gamma  88.09074
_cell_volume       279.15568
_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 0.32163 0.01800 0.68265 1.00000
  Sr2 Sr 0.67837 0.98200 0.31735 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  H1 H 0.04713 0.45865 0.20959 1.00000
  H2 H 0.95287 0.54135 0.79041 1.00000
  H3 H 0.20435 0.41046 0.97495 1.00000
  H4 H 0.79565 0.58954 0.02505 1.00000
  H5 H 0.28012 0.50387 0.82350 1.00000
  H6 H 0.71988 0.49613 0.17650 1.00000
  O1 O 0.04963 0.99280 0.28942 1.00000
  O2 O 0.95037 0.00720 0.71058 1.00000
  O3 O 0.28419 0.95293 0.03859 1.00000
  O4 O 0.71581 0.04707 0.96141 1.00000
  O5 O 0.62768 0.36059 0.30390 1.00000
  O6 O 0.37232 0.63941 0.69610 1.00000
  O7 O 0.48659 0.74748 0.42664 1.00000
  O8 O 0.51341 0.25252 0.57336 1.00000
  O9 O 0.15377 0.36463 0.18639 1.00000
  O10 O 0.84623 0.63537 0.81361 1.00000
  O11 O 0.19665 0.38785 0.82188 1.00000
  O12 O 0.80335 0.61215 0.17812 1.00000

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