Sr2SnH18(SeO3)4

Alexandria ALEX

Alex-ID: agm005226751 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Sr2SnH18(SeO3)4

Alex-ID

agm005226751

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

433.72

Å³

晶胞参数 a

6.0158

晶胞参数 b

8.5797

晶胞参数 c

9.4602

α 角

96.89

β 角

103.53

γ 角

110.46

组成

元素组成（原子分数）

组成信息

化学式

Sr2SnH18(SeO3)4

2.00 · 5.4%

1.00 · 2.7%

18.00 · 48.6%

4.00 · 10.8%

12.00 · 32.4%

能量与稳定性

凸包上方能量

0.0088

eV/atom

形成能

-1.4740

eV/atom

校正后总能量

-193.6944

原始总能量

-185.2670

电子结构

间接带隙

0.6920

直接带隙

0.8466

费米能级态密度

-0.1701

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D12E18_4_spg2

分解产物

Sr2SnSe5 Sr2Sn(HO)8 H2O Se

计算时间

2024-10-04 20:24:06

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: agm005226751).

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 agm005226751
data_agm005226751
_cell_length_a     6.01577
_cell_length_b     8.57970
_cell_length_c     9.46024
_cell_angle_alpha  96.89398
_cell_angle_beta   103.53209
_cell_angle_gamma  110.45954
_cell_volume       433.72125
_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 0.66422 0.79784 0.03956 1.00000
  Sr2 Sr 0.33578 0.20216 0.96044 1.00000
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  H1 H 0.78435 0.51422 0.21233 1.00000
  H2 H 0.21565 0.48578 0.78767 1.00000
  H3 H 0.30519 0.72866 0.24935 1.00000
  H4 H 0.69481 0.27134 0.75065 1.00000
  H5 H 0.79724 0.59672 0.76857 1.00000
  H6 H 0.20276 0.40328 0.23143 1.00000
  H7 H 0.21808 0.89610 0.13825 1.00000
  H8 H 0.78192 0.10390 0.86175 1.00000
  H9 H 0.23686 0.05988 0.24234 1.00000
  H10 H 0.76314 0.94012 0.75766 1.00000
  H11 H 0.13941 0.80000 0.85556 1.00000
  H12 H 0.86059 0.20000 0.14444 1.00000
  H13 H 0.31643 0.86793 0.75486 1.00000
  H14 H 0.68357 0.13207 0.24514 1.00000
  H15 H 0.99631 0.84627 0.39454 1.00000
  H16 H 0.00369 0.15373 0.60546 1.00000
  H17 H 0.73201 0.83448 0.40066 1.00000
  H18 H 0.26799 0.16552 0.59934 1.00000
  Se1 Se 0.78312 0.48382 0.48360 1.00000
  Se2 Se 0.21688 0.51618 0.51640 1.00000
  Se3 Se 0.59828 0.18911 0.47617 1.00000
  Se4 Se 0.40172 0.81089 0.52383 1.00000
  O1 O 0.73466 0.50749 0.10450 1.00000
  O2 O 0.26534 0.49251 0.89550 1.00000
  O3 O 0.28144 0.72508 0.14191 1.00000
  O4 O 0.71856 0.27492 0.85809 1.00000
  O5 O 0.88196 0.65752 0.87306 1.00000
  O6 O 0.11804 0.34248 0.12694 1.00000
  O7 O 0.15835 0.99275 0.13893 1.00000
  O8 O 0.84165 0.00725 0.86107 1.00000
  O9 O 0.30791 0.88415 0.85859 1.00000
  O10 O 0.69209 0.11585 0.14141 1.00000
  O11 O 0.84039 0.84920 0.33538 1.00000
  O12 O 0.15961 0.15080 0.66462 1.00000

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