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Sm3Ni2Sb3O14

Alexandria ALEX

Alex-ID: agm009333576 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Sm3Ni2Sb3O14
Alex-ID
agm009333576
元素数
4
位点数
22
空间群
R-3m (#166)
晶系
trigonal
体积
281.94
ų
晶胞参数 a
7.2369
Å
晶胞参数 b
7.2369
Å
晶胞参数 c
7.2369
Å
α 角
62.33
°
β 角
62.33
°
γ 角
62.33
°

组成

元素组成（原子分数）
组成信息
化学式
Sm3Ni2Sb3O14
Sm
3.00 · 13.6%
Ni
2.00 · 9.1%
Sb
3.00 · 13.6%
O
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.0520
eV/atom
形成能
-2.4216
eV/atom
校正后总能量
-160.7948
eV
原始总能量
-146.6347
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.1342
总磁矩
4.0001
μB

其他信息

原型 ID

A2B3C3D14_1_spg166

分解产物

SmSbO4 Ni4Sb2O9 Sm3SbO7

计算时间

2024-04-23 03:44:23.619394

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: agm009333576).

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 agm009333576
data_agm009333576
_cell_length_a     7.23688
_cell_length_b     7.23688
_cell_length_c     7.23688
_cell_angle_alpha  62.33134
_cell_angle_beta   62.33134
_cell_angle_gamma  62.33134
_cell_volume       281.94453
_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
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.38686 0.38686 0.38686 1.00000
  O2 O 0.61314 0.61314 0.61314 1.00000
  O3 O 0.67692 0.67692 0.07671 1.00000
  O4 O 0.07671 0.67692 0.67692 1.00000
  O5 O 0.67692 0.07671 0.67692 1.00000
  O6 O 0.32308 0.32308 0.92329 1.00000
  O7 O 0.92329 0.32308 0.32308 1.00000
  O8 O 0.32308 0.92329 0.32308 1.00000
  O9 O 0.09002 0.09002 0.65479 1.00000
  O10 O 0.65479 0.09002 0.09002 1.00000
  O11 O 0.09002 0.65479 0.09002 1.00000
  O12 O 0.90998 0.90998 0.34521 1.00000
  O13 O 0.34521 0.90998 0.90998 1.00000
  O14 O 0.90998 0.34521 0.90998 1.00000
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