SmMnS2BrO6

Alexandria ALEX

Alex-ID: agm010907397 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SmMnS2BrO6

Alex-ID

agm010907397

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

360.56

Å³

晶胞参数 a

6.9835

晶胞参数 b

7.3649

晶胞参数 c

8.2084

α 角

86.72

β 角

107.46

γ 角

116.02

组成

元素组成（原子分数）

组成信息

化学式

SmMnS2BrO6

2.00 · 9.1%

4.00 · 18.2%

2.00 · 9.1%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0264

eV/atom

形成能

-2.3140

eV/atom

校正后总能量

-158.0479

原始总能量

-143.6048

电子结构

间接带隙

4.1895

直接带隙

4.2304

费米能级态密度

0.0000

总磁矩

9.9763

μB

其他信息

原型 ID

ABCD2E6_27_spg2

分解产物

MnSO4 Mn7Br12O MnS2 Sm2(SO4)3 SmBrO

计算时间

2025-02-06 06:39:29

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: agm010907397).

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 agm010907397
data_agm010907397
_cell_length_a     6.98351
_cell_length_b     7.36489
_cell_length_c     8.20841
_cell_angle_alpha  86.71585
_cell_angle_beta   107.45960
_cell_angle_gamma  116.01501
_cell_volume       360.56376
_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 0.82342 0.17549 0.46773 1.00000
  Sm2 Sm 0.17658 0.82451 0.53227 1.00000
  Mn1 Mn 0.18167 0.88547 0.01661 1.00000
  Mn2 Mn 0.81833 0.11453 0.98339 1.00000
  S1 S 0.83866 0.51893 0.19918 1.00000
  S2 S 0.16134 0.48107 0.80082 1.00000
  S3 S 0.71098 0.77009 0.68326 1.00000
  S4 S 0.28902 0.22991 0.31674 1.00000
  Br1 Br 0.43024 0.15678 0.83090 1.00000
  Br2 Br 0.56976 0.84322 0.16910 1.00000
  O1 O 0.11559 0.67026 0.80565 1.00000
  O2 O 0.17614 0.48183 0.61540 1.00000
  O3 O 0.43804 0.11696 0.38451 1.00000
  O4 O 0.88441 0.32974 0.19435 1.00000
  O5 O 0.10630 0.11198 0.40621 1.00000
  O6 O 0.16820 0.14580 0.12567 1.00000
  O7 O 0.07119 0.70712 0.22370 1.00000
  O8 O 0.82386 0.51817 0.38460 1.00000
  O9 O 0.92881 0.29288 0.77630 1.00000
  O10 O 0.56196 0.88304 0.61549 1.00000
  O11 O 0.83180 0.85420 0.87433 1.00000
  O12 O 0.89370 0.88802 0.59379 1.00000

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