SrH6(CO3)2

Alexandria ALEX

Alex-ID: agm005263152 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式

SrH6(CO3)2

Alex-ID

agm005263152

元素数

位点数

空间群

P2_12_12_1 (#19)

晶系

orthorhombic

体积

711.84

Å³

晶胞参数 a

7.5008

晶胞参数 b

7.8152

晶胞参数 c

12.1434

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

SrH6(CO3)2

4.00 · 6.7%

24.00 · 40.0%

8.00 · 13.3%

24.00 · 40.0%

能量与稳定性

凸包上方能量

0.4599

eV/atom

形成能

-1.2698

eV/atom

校正后总能量

-353.4878

原始总能量

-336.6328

电子结构

间接带隙

3.8439

直接带隙

3.8439

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6D6_105_spg19

分解产物

SrCO3 H2O C

计算时间

2024-10-18 19:00:46

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: agm005263152).

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 agm005263152
data_agm005263152
_cell_length_a     7.50075
_cell_length_b     7.81521
_cell_length_c     12.14337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       711.84411
_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 0.42906 0.28294 0.54919 1.00000
  Sr2 Sr 0.57094 0.78294 0.95081 1.00000
  Sr3 Sr 0.07094 0.71706 0.04919 1.00000
  Sr4 Sr 0.92906 0.21706 0.45081 1.00000
  H1 H 0.18508 0.31924 0.19997 1.00000
  H2 H 0.56502 0.66547 0.42993 1.00000
  H3 H 0.22105 0.18702 0.00336 1.00000
  H4 H 0.54146 0.51125 0.16230 1.00000
  H5 H 0.31492 0.68076 0.69997 1.00000
  H6 H 0.68508 0.18076 0.80003 1.00000
  H7 H 0.91450 0.57485 0.66854 1.00000
  H8 H 0.72896 0.56754 0.27688 1.00000
  H9 H 0.41450 0.92515 0.33146 1.00000
  H10 H 0.77895 0.68702 0.49664 1.00000
  H11 H 0.27895 0.81298 0.50336 1.00000
  H12 H 0.08550 0.07485 0.83146 1.00000
  H13 H 0.77104 0.43246 0.77688 1.00000
  H14 H 0.58550 0.42515 0.16854 1.00000
  H15 H 0.81492 0.81924 0.30003 1.00000
  H16 H 0.22896 0.93246 0.72312 1.00000
  H17 H 0.72105 0.31298 0.99664 1.00000
  H18 H 0.95854 0.48875 0.66230 1.00000
  H19 H 0.45854 0.01125 0.33770 1.00000
  H20 H 0.27104 0.06754 0.22312 1.00000
  H21 H 0.43498 0.16547 0.07007 1.00000
  H22 H 0.93498 0.33453 0.92993 1.00000
  H23 H 0.04146 0.98875 0.83770 1.00000
  H24 H 0.06502 0.83453 0.57007 1.00000
  C1 C 0.30132 0.10619 0.05964 1.00000
  C2 C 0.69868 0.60619 0.44036 1.00000
  C3 C 0.80132 0.39381 0.94036 1.00000
  C4 C 0.20269 0.56458 0.26701 1.00000
  C5 C 0.19868 0.89381 0.55964 1.00000
  C6 C 0.70269 0.93542 0.73299 1.00000
  C7 C 0.29731 0.43542 0.76701 1.00000
  C8 C 0.79731 0.06458 0.23299 1.00000
  O1 O 0.26367 0.48323 0.87046 1.00000
  O2 O 0.19142 0.06049 0.53093 1.00000
  O3 O 0.22391 0.33173 0.38971 1.00000
  O4 O 0.20663 0.72001 0.24567 1.00000
  O5 O 0.70663 0.77999 0.75433 1.00000
  O6 O 0.29407 0.86676 0.66762 1.00000
  O7 O 0.23633 0.51677 0.37046 1.00000
  O8 O 0.69142 0.43951 0.46907 1.00000
  O9 O 0.76367 0.01677 0.12954 1.00000
  O10 O 0.73633 0.98323 0.62954 1.00000
  O11 O 0.33569 0.54790 0.68910 1.00000
  O12 O 0.77609 0.83173 0.11029 1.00000
  O13 O 0.30858 0.93951 0.03093 1.00000
  O14 O 0.79407 0.63324 0.33238 1.00000
  O15 O 0.66431 0.04790 0.81090 1.00000
  O16 O 0.72391 0.16827 0.61029 1.00000
  O17 O 0.27609 0.66827 0.88971 1.00000
  O18 O 0.79337 0.22001 0.25433 1.00000
  O19 O 0.83569 0.95210 0.31090 1.00000
  O20 O 0.20593 0.13324 0.16762 1.00000
  O21 O 0.70593 0.36676 0.83238 1.00000
  O22 O 0.80858 0.56049 0.96907 1.00000
  O23 O 0.29337 0.27999 0.74567 1.00000
  O24 O 0.16431 0.45210 0.18910 1.00000

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