Sr4Pr3NpNi4(SnO9)2

Alexandria ALEX

Alex-ID: agm010280898 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sr4Pr3NpNi4(SnO9)2

Alex-ID

agm010280898

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

455.48

Å³

晶胞参数 a

3.9512

晶胞参数 b

7.9500

晶胞参数 c

14.7656

α 角

97.64

β 角

97.72

γ 角

89.86

组成

元素组成（原子分数）

组成信息

化学式

Sr4Pr3NpNi4(SnO9)2

4.00 · 12.5%

3.00 · 9.4%

1.00 · 3.1%

4.00 · 12.5%

2.00 · 6.3%

18.00 · 56.3%

能量与稳定性

凸包上方能量

0.1944

eV/atom

形成能

-2.5207

eV/atom

校正后总能量

-235.1018

原始总能量

-213.8045

电子结构

间接带隙

0.0000

直接带隙

0.0338

费米能级态密度

9.2253

总磁矩

5.8747

μB

其他信息

原型 ID

AB2C3D4E4F18_0_spg1

分解产物

Sr2SnO4 Pr2Sn2O7 Sr3NpO6 NiO Pr2O3 Ni

计算时间

2024-05-31 12:35:18.092252

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: agm010280898).

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 agm010280898
data_agm010280898
_cell_length_a     3.95121
_cell_length_b     7.94999
_cell_length_c     14.76556
_cell_angle_alpha  97.64466
_cell_angle_beta   97.71662
_cell_angle_gamma  89.86370
_cell_volume       455.47551
_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 0.38597 0.69933 0.83145 1.00000
  Sr2 Sr 0.41010 0.21379 0.82778 1.00000
  Sr3 Sr 0.57673 0.30629 0.16945 1.00000
  Sr4 Sr 0.54300 0.78318 0.16519 1.00000
  Pr1 Pr 0.29236 0.14907 0.59236 1.00000
  Pr2 Pr 0.29403 0.65440 0.59272 1.00000
  Pr3 Pr 0.70011 0.86090 0.40847 1.00000
  Np1 Np 0.70048 0.35695 0.41040 1.00000
  Ni1 Ni 0.85162 0.43359 0.72094 1.00000
  Ni2 Ni 0.86945 0.93566 0.73261 1.00000
  Ni3 Ni 0.12637 0.57582 0.28095 1.00000
  Ni4 Ni 0.13593 0.07830 0.27138 1.00000
  Sn1 Sn 0.86965 0.99570 0.00190 1.00000
  Sn2 Sn 0.93647 0.49555 0.00001 1.00000
  O1 O 0.33985 0.42762 0.69838 1.00000
  O2 O 0.35955 0.92987 0.70495 1.00000
  O3 O 0.84819 0.68071 0.70376 1.00000
  O4 O 0.84816 0.17881 0.70567 1.00000
  O5 O 0.63852 0.56722 0.30478 1.00000
  O6 O 0.65471 0.10464 0.30599 1.00000
  O7 O 0.14214 0.33289 0.30195 1.00000
  O8 O 0.12890 0.83108 0.28790 1.00000
  O9 O 0.73923 0.25473 0.00011 1.00000
  O10 O 0.44377 0.60182 0.00227 1.00000
  O11 O 0.90480 0.47863 0.86221 1.00000
  O12 O 0.05733 0.97868 0.87535 1.00000
  O13 O 0.04660 0.53841 0.13937 1.00000
  O14 O 0.18791 0.05068 0.13052 1.00000
  O15 O 0.23822 0.37417 0.48361 1.00000
  O16 O 0.24303 0.87811 0.49829 1.00000
  O17 O 0.74351 0.60113 0.49370 1.00000
  O18 O 0.74329 0.15227 0.49556 1.00000

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