Sr2GaH10BrO8

Alexandria ALEX

Alex-ID: agm006323554 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Sr2GaH10BrO8

Alex-ID

agm006323554

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

275.94

Å³

晶胞参数 a

6.0163

晶胞参数 b

6.1484

晶胞参数 c

9.0701

α 角

76.01

β 角

71.23

γ 角

60.85

组成

元素组成（原子分数）

组成信息

化学式

Sr2GaH10BrO8

2.00 · 9.1%

1.00 · 4.5%

10.00 · 45.5%

1.00 · 4.5%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.0190

eV/atom

形成能

-1.8107

eV/atom

校正后总能量

-119.9797

原始总能量

-114.3614

电子结构

间接带隙

3.9103

直接带隙

4.0253

费米能级态密度

0.0000

总磁矩

0.0581

μB

其他信息

原型 ID

ABC2D8E10_1_spg1

分解产物

Sr2Ga3H3O8 Sr(HO)2 SrHBrO H2O

计算时间

2024-04-21 23:15:48.269903

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: agm006323554).

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 agm006323554
data_agm006323554
_cell_length_a     6.01625
_cell_length_b     6.14836
_cell_length_c     9.07005
_cell_angle_alpha  76.01437
_cell_angle_beta   71.22757
_cell_angle_gamma  60.84514
_cell_volume       275.94335
_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 0.69674 0.67826 0.92143 1.00000
  Sr2 Sr 0.30326 0.32174 0.07857 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  H1 H 0.29048 0.16528 0.77346 1.00000
  H2 H 0.22326 0.71318 0.77124 1.00000
  H3 H 0.75994 0.22459 0.77360 1.00000
  H4 H 0.70952 0.83472 0.22654 1.00000
  H5 H 0.77674 0.28682 0.22876 1.00000
  H6 H 0.24006 0.77541 0.22640 1.00000
  H7 H 0.00897 0.69376 0.55960 1.00000
  H8 H 0.74569 0.69436 0.55753 1.00000
  H9 H 0.99103 0.30624 0.44040 1.00000
  H10 H 0.25431 0.30564 0.44247 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
  O1 O 0.29944 0.08202 0.87870 1.00000
  O2 O 0.11457 0.71315 0.87763 1.00000
  O3 O 0.74544 0.26400 0.87498 1.00000
  O4 O 0.70056 0.91798 0.12130 1.00000
  O5 O 0.88543 0.28685 0.12237 1.00000
  O6 O 0.25456 0.73600 0.12502 1.00000
  O7 O 0.82430 0.74334 0.61544 1.00000
  O8 O 0.17570 0.25666 0.38456 1.00000

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