Sr(H8O5)2

Alexandria ALEX

Alex-ID: agm005229410 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sr(H8O5)2

Alex-ID

agm005229410

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

469.92

Å³

晶胞参数 a

6.4327

晶胞参数 b

6.3905

晶胞参数 c

11.4492

α 角

88.58

β 角

88.21

γ 角

87.70

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

0.0273

eV/atom

形成能

-1.4719

eV/atom

校正后总能量

-285.6975

原始总能量

-271.6517

电子结构

间接带隙

3.6645

直接带隙

3.6645

费米能级态密度

0.0000

总磁矩

0.2166

μB

其他信息

原型 ID

AB10C16_25_spg1

分解产物

SrO10 Sr(HO)2 H2O

计算时间

2022-12-16 17:12:54.843114

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: agm005229410).

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 agm005229410
data_agm005229410
_cell_length_a     6.43268
_cell_length_b     6.39053
_cell_length_c     11.44923
_cell_angle_alpha  88.58293
_cell_angle_beta   88.20807
_cell_angle_gamma  87.69719
_cell_volume       469.91732
_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 0.00158 0.99401 0.76190 1.00000
  Sr2 Sr 0.96134 0.97981 0.22997 1.00000
  H1 H 0.95817 0.32203 0.60940 1.00000
  H2 H 0.70830 0.34862 0.64043 1.00000
  H3 H 0.06977 0.66866 0.61618 1.00000
  H4 H 0.31923 0.64378 0.64471 1.00000
  H5 H 0.34383 0.32963 0.65950 1.00000
  H6 H 0.29462 0.18843 0.55368 1.00000
  H7 H 0.67651 0.66378 0.65302 1.00000
  H8 H 0.76434 0.79083 0.54125 1.00000
  H9 H 0.25894 0.38102 0.15018 1.00000
  H10 H 0.14015 0.31050 0.03706 1.00000
  H11 H 0.94706 0.52723 0.13134 1.00000
  H12 H 0.70404 0.59262 0.14636 1.00000
  H13 H 0.58106 0.26896 0.14161 1.00000
  H14 H 0.65386 0.13391 0.02807 1.00000
  H15 H 0.37625 0.71497 0.14364 1.00000
  H16 H 0.42494 0.95802 0.12366 1.00000
  H17 H 0.30836 0.67510 0.34715 1.00000
  H18 H 0.19646 0.76996 0.46149 1.00000
  H19 H 0.72542 0.36873 0.34186 1.00000
  H20 H 0.83574 0.26187 0.44912 1.00000
  H21 H 0.62511 0.71156 0.35979 1.00000
  H22 H 0.60104 0.95099 0.40151 1.00000
  H23 H 0.41819 0.27356 0.36913 1.00000
  H24 H 0.31581 0.03694 0.38590 1.00000
  H25 H 0.71627 0.59811 0.85881 1.00000
  H26 H 0.84198 0.66755 0.96970 1.00000
  H27 H 0.02766 0.44813 0.87927 1.00000
  H28 H 0.26787 0.38303 0.85958 1.00000
  H29 H 0.39063 0.71468 0.85574 1.00000
  H30 H 0.31128 0.85100 0.96576 1.00000
  H31 H 0.54266 0.02618 0.86935 1.00000
  H32 H 0.59735 0.26931 0.85395 1.00000
  O1 O 0.50872 0.49795 0.69176 1.00000
  O2 O 0.48171 0.49597 0.18204 1.00000
  O3 O 0.48690 0.50133 0.31207 1.00000
  O4 O 0.49940 0.49180 0.82276 1.00000
  O5 O 0.82391 0.25253 0.60769 1.00000
  O6 O 0.20248 0.74146 0.61369 1.00000
  O7 O 0.23565 0.23245 0.63147 1.00000
  O8 O 0.79309 0.75741 0.62447 1.00000
  O9 O 0.12622 0.31814 0.12445 1.00000
  O10 O 0.84596 0.65008 0.12320 1.00000
  O11 O 0.64019 0.12615 0.11580 1.00000
  O12 O 0.31081 0.85766 0.11792 1.00000
  O13 O 0.20431 0.79096 0.37473 1.00000
  O14 O 0.85184 0.28109 0.36303 1.00000
  O15 O 0.70468 0.83248 0.38739 1.00000
  O16 O 0.40593 0.14089 0.41950 1.00000
  O17 O 0.85319 0.65801 0.88270 1.00000
  O18 O 0.12912 0.32504 0.88576 1.00000
  O19 O 0.32646 0.85758 0.87857 1.00000
  O20 O 0.65862 0.12358 0.87826 1.00000

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