Sr(H8O5)2

Alexandria ALEX

Alex-ID: agm005238400 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sr(H8O5)2

Alex-ID

agm005238400

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

456.71

Å³

晶胞参数 a

6.2417

晶胞参数 b

6.5168

晶胞参数 c

11.2391

α 角

88.43

β 角

89.66

γ 角

88.02

组成

元素组成（原子分数）

组成信息

化学式

Sr(H8O5)2

2.00 · 3.7%

32.00 · 59.3%

20.00 · 37.0%

能量与稳定性

凸包上方能量

0.0283

eV/atom

形成能

-1.4709

eV/atom

校正后总能量

-285.6458

原始总能量

-271.6001

电子结构

间接带隙

3.8470

直接带隙

3.8511

费米能级态密度

0.0000

总磁矩

0.1093

μB

其他信息

原型 ID

AB10C16_27_spg1

分解产物

SrO10 Sr(HO)2 H2O

计算时间

2022-12-16 16:06:12.505627

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: agm005238400).

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 agm005238400
data_agm005238400
_cell_length_a     6.24173
_cell_length_b     6.51681
_cell_length_c     11.23907
_cell_angle_alpha  88.42916
_cell_angle_beta   89.65797
_cell_angle_gamma  88.01899
_cell_volume       456.71191
_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 0.01323 0.00723 0.74693 1.00000
  Sr2 Sr 0.99618 0.98689 0.24871 1.00000
  H1 H 0.45410 0.05473 0.62399 1.00000
  H2 H 0.29487 0.12411 0.52137 1.00000
  H3 H 0.64037 0.76594 0.64470 1.00000
  H4 H 0.69323 0.89413 0.52603 1.00000
  H5 H 0.27568 0.60096 0.64650 1.00000
  H6 H 0.12394 0.68299 0.54218 1.00000
  H7 H 0.96418 0.44857 0.63669 1.00000
  H8 H 0.65409 0.44064 0.66352 1.00000
  H9 H 0.86175 0.32762 0.53039 1.00000
  H10 H 0.40357 0.72241 0.14950 1.00000
  H11 H 0.45905 0.95888 0.13191 1.00000
  H12 H 0.61585 0.26899 0.14468 1.00000
  H13 H 0.68673 0.13732 0.03057 1.00000
  H14 H 0.04398 0.44707 0.12845 1.00000
  H15 H 0.28392 0.37486 0.14994 1.00000
  H16 H 0.74038 0.60557 0.14566 1.00000
  H17 H 0.87619 0.68664 0.03301 1.00000
  H18 H 0.60211 0.75008 0.35748 1.00000
  H19 H 0.50058 0.97917 0.37370 1.00000
  H20 H 0.35908 0.24779 0.35565 1.00000
  H21 H 0.67775 0.41733 0.33901 1.00000
  H22 H 0.03604 0.26150 0.39759 1.00000
  H23 H 0.01094 0.53861 0.38743 1.00000
  H24 H 0.25110 0.61237 0.36707 1.00000
  H25 H 0.55328 0.03626 0.87116 1.00000
  H26 H 0.62000 0.27028 0.85187 1.00000
  H27 H 0.40466 0.72852 0.85930 1.00000
  H28 H 0.32670 0.86160 0.96965 1.00000
  H29 H 0.98509 0.55897 0.87166 1.00000
  H30 H 0.74014 0.61895 0.85929 1.00000
  H31 H 0.28571 0.38783 0.85112 1.00000
  H32 H 0.15289 0.31442 0.96521 1.00000
  O1 O 0.52983 0.54102 0.69105 1.00000
  O2 O 0.52146 0.49309 0.18666 1.00000
  O3 O 0.53320 0.49143 0.31907 1.00000
  O4 O 0.52088 0.50770 0.82117 1.00000
  O5 O 0.30993 0.11935 0.61192 1.00000
  O6 O 0.69981 0.89841 0.61520 1.00000
  O7 O 0.12906 0.66059 0.63048 1.00000
  O8 O 0.86058 0.33701 0.62479 1.00000
  O9 O 0.33959 0.86143 0.12431 1.00000
  O10 O 0.67264 0.12891 0.11940 1.00000
  O11 O 0.14347 0.32349 0.12196 1.00000
  O12 O 0.88181 0.66834 0.12184 1.00000
  O13 O 0.64280 0.89166 0.37588 1.00000
  O14 O 0.28721 0.12073 0.37782 1.00000
  O15 O 0.89449 0.33702 0.39930 1.00000
  O16 O 0.10695 0.66821 0.38569 1.00000
  O17 O 0.67704 0.12921 0.87753 1.00000
  O18 O 0.34225 0.86813 0.88086 1.00000
  O19 O 0.88254 0.67919 0.87984 1.00000
  O20 O 0.14475 0.32984 0.87647 1.00000

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