Sr(H8O5)2

Alexandria ALEX

Alex-ID: agm005234297 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Sr(H8O5)2

Alex-ID

agm005234297

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

455.10

Å³

晶胞参数 a

6.2777

晶胞参数 b

6.2777

晶胞参数 c

11.5521

α 角

90.66

β 角

90.66

γ 角

88.82

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

0.0440

eV/atom

形成能

-1.4552

eV/atom

校正后总能量

-284.7978

原始总能量

-270.7520

电子结构

间接带隙

3.7471

直接带隙

3.7578

费米能级态密度

0.0000

总磁矩

0.2634

μB

其他信息

原型 ID

AB10C16_26_spg15

分解产物

SrO10 Sr(HO)2 H2O

计算时间

2022-12-16 15:37:18.061703

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: agm005234297).

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 agm005234297
data_agm005234297
_cell_length_a     6.27766
_cell_length_b     6.27766
_cell_length_c     11.55207
_cell_angle_alpha  90.66112
_cell_angle_beta   90.66112
_cell_angle_gamma  88.82232
_cell_volume       455.09959
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.00000 0.00000 0.50000 1.00000
  H1 H 0.74142 0.81006 0.78350 1.00000
  H2 H 0.61813 0.71104 0.89004 1.00000
  H3 H 0.39095 0.27347 0.89521 1.00000
  H4 H 0.45618 0.03699 0.86269 1.00000
  H5 H 0.73110 0.38286 0.89780 1.00000
  H6 H 0.96976 0.44705 0.88191 1.00000
  H7 H 0.13232 0.66417 0.78167 1.00000
  H8 H 0.28484 0.60466 0.89283 1.00000
  H9 H 0.66417 0.13232 0.28167 1.00000
  H10 H 0.60466 0.28484 0.39283 1.00000
  H11 H 0.44705 0.96976 0.38191 1.00000
  H12 H 0.38286 0.73110 0.39780 1.00000
  H13 H 0.71104 0.61813 0.39004 1.00000
  H14 H 0.81006 0.74142 0.28350 1.00000
  H15 H 0.03699 0.45618 0.36269 1.00000
  H16 H 0.27347 0.39095 0.39521 1.00000
  H17 H 0.25858 0.18994 0.21650 1.00000
  H18 H 0.38187 0.28896 0.10996 1.00000
  H19 H 0.60905 0.72653 0.10479 1.00000
  H20 H 0.54382 0.96301 0.13731 1.00000
  H21 H 0.26890 0.61714 0.10220 1.00000
  H22 H 0.03024 0.55295 0.11809 1.00000
  H23 H 0.71516 0.39534 0.10717 1.00000
  H24 H 0.86768 0.33583 0.21833 1.00000
  H25 H 0.33583 0.86768 0.71833 1.00000
  H26 H 0.39534 0.71516 0.60717 1.00000
  H27 H 0.55295 0.03024 0.61809 1.00000
  H28 H 0.61714 0.26890 0.60220 1.00000
  H29 H 0.18994 0.25858 0.71650 1.00000
  H30 H 0.28896 0.38187 0.60996 1.00000
  H31 H 0.72653 0.60905 0.60479 1.00000
  H32 H 0.96301 0.54382 0.63731 1.00000
  O1 O 0.49706 0.49888 0.93531 1.00000
  O2 O 0.49888 0.49706 0.43531 1.00000
  O3 O 0.50294 0.50112 0.06469 1.00000
  O4 O 0.50112 0.50294 0.56469 1.00000
  O5 O 0.68027 0.84774 0.85939 1.00000
  O6 O 0.32843 0.13263 0.86894 1.00000
  O7 O 0.87736 0.32144 0.88330 1.00000
  O8 O 0.14179 0.67445 0.86584 1.00000
  O9 O 0.67445 0.14179 0.36584 1.00000
  O10 O 0.32144 0.87736 0.38330 1.00000
  O11 O 0.84774 0.68027 0.35939 1.00000
  O12 O 0.13263 0.32843 0.36894 1.00000
  O13 O 0.31973 0.15226 0.14061 1.00000
  O14 O 0.67157 0.86737 0.13106 1.00000
  O15 O 0.12264 0.67856 0.11670 1.00000
  O16 O 0.85821 0.32555 0.13416 1.00000
  O17 O 0.32555 0.85821 0.63416 1.00000
  O18 O 0.67856 0.12264 0.61670 1.00000
  O19 O 0.15226 0.31973 0.64061 1.00000
  O20 O 0.86737 0.67157 0.63106 1.00000

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