Sr2MnSe2(ClO3)2

Alexandria ALEX

Alex-ID: agm010710941 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Sr2MnSe2(ClO3)2

Alex-ID

agm010710941

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

460.41

Å³

晶胞参数 a

5.5750

晶胞参数 b

6.4396

晶胞参数 c

13.7043

α 角

90.00

β 角

110.64

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sr2MnSe2(ClO3)2

4.00 · 15.4%

2.00 · 7.7%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0009

eV/atom

形成能

-2.2069

eV/atom

校正后总能量

-160.9541

原始总能量

-149.1649

电子结构

间接带隙

3.7691

直接带隙

3.9427

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

AB2C2D2E6_2_spg58

分解产物

Sr3Se2(ClO3)2 Mn5Se4(ClO6)2 SrCl2

计算时间

2024-12-20 03:54:16

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: agm010710941).

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 agm010710941
data_agm010710941
_cell_length_a     5.57501
_cell_length_b     6.43959
_cell_length_c     13.70429
_cell_angle_alpha  90.00000
_cell_angle_beta   110.64256
_cell_angle_gamma  90.00000
_cell_volume       460.40777
_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 0.72766 0.80625 0.23642 1.00000
  Sr2 Sr 0.27234 0.19375 0.76358 1.00000
  Sr3 Sr 0.27234 0.30625 0.26358 1.00000
  Sr4 Sr 0.72766 0.69375 0.73642 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.58194 0.27003 0.08128 1.00000
  Se2 Se 0.58194 0.22997 0.58128 1.00000
  Se3 Se 0.41806 0.77003 0.41872 1.00000
  Se4 Se 0.41806 0.72997 0.91872 1.00000
  Cl1 Cl 0.03267 0.83483 0.60537 1.00000
  Cl2 Cl 0.96733 0.16517 0.39463 1.00000
  Cl3 Cl 0.96733 0.33483 0.89463 1.00000
  Cl4 Cl 0.03267 0.66517 0.10537 1.00000
  O1 O 0.87340 0.36345 0.62581 1.00000
  O2 O 0.12660 0.63655 0.37419 1.00000
  O3 O 0.87340 0.13655 0.12581 1.00000
  O4 O 0.12660 0.86345 0.87419 1.00000
  O5 O 0.39094 0.07597 0.10657 1.00000
  O6 O 0.39094 0.42403 0.60657 1.00000
  O7 O 0.60906 0.57597 0.39343 1.00000
  O8 O 0.60906 0.92403 0.89343 1.00000
  O9 O 0.60247 0.06606 0.68194 1.00000
  O10 O 0.39753 0.56606 0.81806 1.00000
  O11 O 0.60247 0.43394 0.18194 1.00000
  O12 O 0.39753 0.93394 0.31806 1.00000

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