Sm4Mn2ZnNiO12

Alexandria ALEX

Alex-ID: agm011364066 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Sm4Mn2ZnNiO12

Alex-ID

agm011364066

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

234.23

Å³

晶胞参数 a

5.3884

晶胞参数 b

5.6444

晶胞参数 c

7.7012

α 角

90.06

β 角

89.84

γ 角

89.96

组成

元素组成（原子分数）

组成信息

化学式

Sm4Mn2ZnNiO12

4.00 · 20.0%

2.00 · 10.0%

1.00 · 5.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0005

eV/atom

形成能

-2.8126

eV/atom

校正后总能量

-160.0468

原始总能量

-146.0936

电子结构

间接带隙

1.6572

直接带隙

1.7287

费米能级态密度

0.0000

总磁矩

7.9161

μB

其他信息

原型 ID

ABC2D4E12_29_spg83

分解产物

Sm2MnZnO6 Sm2MnNiO6

计算时间

2024-05-04 17:40:33.165156

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: agm011364066).

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 agm011364066
data_agm011364066
_cell_length_a     5.38844
_cell_length_b     5.64444
_cell_length_c     7.70123
_cell_angle_alpha  90.05614
_cell_angle_beta   89.84179
_cell_angle_gamma  89.96334
_cell_volume       234.22952
_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 0.01660 0.43698 0.25020 1.00000
  Sm2 Sm 0.48426 0.93619 0.24841 1.00000
  Sm3 Sm 0.98340 0.56302 0.74980 1.00000
  Sm4 Sm 0.51574 0.06381 0.75159 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  O1 O 0.90346 0.02968 0.23993 1.00000
  O2 O 0.59669 0.52959 0.25735 1.00000
  O3 O 0.09654 0.97032 0.76007 1.00000
  O4 O 0.40331 0.47041 0.74265 1.00000
  O5 O 0.19196 0.71205 0.05230 1.00000
  O6 O 0.31341 0.21260 0.44720 1.00000
  O7 O 0.79048 0.31041 0.54856 1.00000
  O8 O 0.70929 0.80589 0.95203 1.00000
  O9 O 0.80804 0.28795 0.94770 1.00000
  O10 O 0.68659 0.78740 0.55280 1.00000
  O11 O 0.20952 0.68959 0.45144 1.00000
  O12 O 0.29071 0.19411 0.04797 1.00000

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