SmMnS2ClO6

Alexandria ALEX

Alex-ID: agm010912911 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SmMnS2ClO6

Alex-ID

agm010912911

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

352.45

Å³

晶胞参数 a

6.9570

晶胞参数 b

7.3301

晶胞参数 c

8.1113

α 角

86.59

β 角

108.03

γ 角

115.89

组成

元素组成（原子分数）

组成信息

化学式

SmMnS2ClO6

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

0.0226

eV/atom

形成能

-2.4176

eV/atom

校正后总能量

-159.4898

原始总能量

-145.0467

电子结构

间接带隙

4.3539

直接带隙

4.4140

费米能级态密度

0.0000

总磁矩

9.9559

μB

其他信息

原型 ID

ABCD2E6_27_spg2

分解产物

MnS2 MnSO4 Sm2(SO4)3 Mn7Cl12O SmClO

计算时间

2025-01-15 20:49:53

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: agm010912911).

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 agm010912911
data_agm010912911
_cell_length_a     6.95702
_cell_length_b     7.33006
_cell_length_c     8.11130
_cell_angle_alpha  86.59358
_cell_angle_beta   108.03446
_cell_angle_gamma  115.89121
_cell_volume       352.44639
_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 0.82168 0.17484 0.46494 1.00000
  Sm2 Sm 0.17832 0.82516 0.53506 1.00000
  Mn1 Mn 0.19395 0.89161 0.01985 1.00000
  Mn2 Mn 0.80605 0.10839 0.98015 1.00000
  S1 S 0.83946 0.52394 0.19440 1.00000
  S2 S 0.16054 0.47606 0.80560 1.00000
  S3 S 0.71147 0.76721 0.68399 1.00000
  S4 S 0.28853 0.23279 0.31601 1.00000
  Cl1 Cl 0.42481 0.13357 0.83041 1.00000
  Cl2 Cl 0.57519 0.86643 0.16959 1.00000
  O1 O 0.12056 0.66920 0.81162 1.00000
  O2 O 0.17700 0.47792 0.61854 1.00000
  O3 O 0.43917 0.11972 0.38537 1.00000
  O4 O 0.87944 0.33080 0.18838 1.00000
  O5 O 0.10384 0.11106 0.40339 1.00000
  O6 O 0.17040 0.15108 0.12146 1.00000
  O7 O 0.07729 0.70863 0.22403 1.00000
  O8 O 0.82300 0.52208 0.38146 1.00000
  O9 O 0.92271 0.29137 0.77597 1.00000
  O10 O 0.56083 0.88028 0.61463 1.00000
  O11 O 0.82960 0.84892 0.87854 1.00000
  O12 O 0.89616 0.88894 0.59661 1.00000

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