Ca2AlH10BrO8

Alexandria ALEX

Alex-ID: agm006322331 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ca2AlH10BrO8

Alex-ID

agm006322331

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

244.88

Å³

晶胞参数 a

5.8254

晶胞参数 b

5.8179

晶胞参数 c

9.0678

α 角

87.52

β 角

71.81

γ 角

120.15

组成

元素组成（原子分数）

组成信息

化学式

Ca2AlH10BrO8

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

0.0000

eV/atom

形成能

-1.9661

eV/atom

校正后总能量

-124.7407

原始总能量

-119.1223

电子结构

间接带隙

4.3977

直接带隙

4.4133

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8E10_1_spg1

分解产物

Ca2AlH10BrO8

计算时间

2024-04-22 01:11:04.346455

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: agm006322331).

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 agm006322331
data_agm006322331
_cell_length_a     5.82538
_cell_length_b     5.81790
_cell_length_c     9.06781
_cell_angle_alpha  87.51899
_cell_angle_beta   71.81465
_cell_angle_gamma  120.14737
_cell_volume       244.88047
_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
  Ca1 Ca 0.38233 0.68813 0.93115 1.00000
  Ca2 Ca 0.61963 0.29602 0.06930 1.00000
  Al1 Al 0.00029 0.99268 0.00051 1.00000
  H1 H 0.71840 0.00497 0.57973 1.00000
  H2 H 0.45855 0.72277 0.58041 1.00000
  H3 H 0.50394 0.76835 0.22722 1.00000
  H4 H 0.95688 0.68123 0.23080 1.00000
  H5 H 0.05266 0.23508 0.22759 1.00000
  H6 H 0.94432 0.75386 0.77094 1.00000
  H7 H 0.03426 0.29955 0.77194 1.00000
  H8 H 0.49063 0.21376 0.77277 1.00000
  H9 H 0.30912 0.24657 0.42006 1.00000
  H10 H 0.28380 0.96426 0.41746 1.00000
  Br1 Br 0.07476 0.48255 0.49705 1.00000
  O1 O 0.59353 0.80876 0.63424 1.00000
  O2 O 0.61180 0.88913 0.11994 1.00000
  O3 O 0.96937 0.68958 0.12107 1.00000
  O4 O 0.17042 0.24992 0.12002 1.00000
  O5 O 0.83132 0.73552 0.88049 1.00000
  O6 O 0.03168 0.29529 0.88012 1.00000
  O7 O 0.38992 0.09668 0.88040 1.00000
  O8 O 0.41225 0.16197 0.36687 1.00000

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