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SrLiNpO5

Alexandria ALEX

Alex-ID: agm005065751 · 空间群: C2/c (#15)

基础信息

化学式
SrLiNpO5
Alex-ID
agm005065751
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
248.64
ų
晶胞参数 a
5.9687
Å
晶胞参数 b
5.9687
Å
晶胞参数 c
8.1223
Å
α 角
105.52
°
β 角
105.52
°
γ 角
106.25
°

组成

元素组成(原子分数)
组成信息
化学式
SrLiNpO5
Sr
2.00 · 12.5%
Li
2.00 · 12.5%
Np
2.00 · 12.5%
O
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-3.1155
eV/atom
校正后总能量
-132.5187
eV
原始总能量
-125.4958
eV

电子结构

间接带隙
1.0691
eV
直接带隙
1.0706
eV
费米能级态密度
-0.0242
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD5_28_spg15

分解产物

SrLiNpO5

计算时间

2022-07-12 21:38:01.151101

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: agm005065751).

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 agm005065751
data_agm005065751
_cell_length_a     5.96865
_cell_length_b     5.96865
_cell_length_c     8.12233
_cell_angle_alpha  105.52175
_cell_angle_beta   105.52175
_cell_angle_gamma  106.25101
_cell_volume       248.64156
_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 0.32707 0.67293 0.25000 1.00000
  Sr2 Sr 0.67293 0.32707 0.75000 1.00000
  Li1 Li 0.69272 0.30728 0.25000 1.00000
  Li2 Li 0.30728 0.69272 0.75000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  O1 O 0.06890 0.93110 0.25000 1.00000
  O2 O 0.93110 0.06890 0.75000 1.00000
  O3 O 0.89404 0.28547 0.08654 1.00000
  O4 O 0.10596 0.71453 0.91346 1.00000
  O5 O 0.71453 0.10596 0.41346 1.00000
  O6 O 0.28547 0.89404 0.58654 1.00000
  O7 O 0.75563 0.65900 0.40266 1.00000
  O8 O 0.24437 0.34100 0.59734 1.00000
  O9 O 0.34100 0.24437 0.09734 1.00000
  O10 O 0.65900 0.75563 0.90266 1.00000
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