SrSmMnSbO6

Alexandria ALEX

Alex-ID: agm011513415 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式

SrSmMnSbO6

Alex-ID

agm011513415

元素数

位点数

空间群

Pc (#7)

晶系

monoclinic

体积

267.67

Å³

晶胞参数 a

5.8543

晶胞参数 b

5.6581

晶胞参数 c

9.8441

α 角

55.17

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

SrSmMnSbO6

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.8015

eV/atom

校正后总能量

-154.9382

原始总能量

-143.1491

电子结构

间接带隙

1.8091

直接带隙

1.8091

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

ABCDE6_4_spg7

分解产物

SrSmMnSbO6

计算时间

2024-04-10 05:12:06.164619

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: agm011513415).

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 agm011513415
data_agm011513415
_cell_length_a     5.85432
_cell_length_b     5.65807
_cell_length_c     9.84409
_cell_angle_alpha  55.17257
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.66887
_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 0.20954 0.75810 0.75124 1.00000
  Sr2 Sr 0.79046 0.75810 0.25124 1.00000
  Sm1 Sm 0.68777 0.22622 0.75387 1.00000
  Sm2 Sm 0.31223 0.22622 0.25387 1.00000
  Mn1 Mn 0.75750 0.99685 0.50134 1.00000
  Mn2 Mn 0.24250 0.99685 0.00134 1.00000
  Sb1 Sb 0.24561 0.49955 0.49997 1.00000
  Sb2 Sb 0.75439 0.49955 0.99997 1.00000
  O1 O 0.70721 0.34161 0.23973 1.00000
  O2 O 0.29279 0.34161 0.73973 1.00000
  O3 O 0.54445 0.18035 0.04368 1.00000
  O4 O 0.45555 0.18035 0.54368 1.00000
  O5 O 0.51756 0.76229 0.44421 1.00000
  O6 O 0.48244 0.76229 0.94421 1.00000
  O7 O 0.21866 0.61993 0.26272 1.00000
  O8 O 0.78134 0.61993 0.76272 1.00000
  O9 O 0.06360 0.84756 0.44584 1.00000
  O10 O 0.93640 0.84756 0.94584 1.00000
  O11 O 0.04579 0.26725 0.05736 1.00000
  O12 O 0.95421 0.26725 0.55736 1.00000

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