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SrCaB5H2BrO10

Alexandria ALEX

Alex-ID: agm006338973 · 空间群: P1 (#1)

基础信息

化学式
SrCaB5H2BrO10
Alex-ID
agm006338973
元素数
6
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
221.69
ų
晶胞参数 a
6.4367
Å
晶胞参数 b
6.6724
Å
晶胞参数 c
6.6481
Å
α 角
74.10
°
β 角
61.84
°
γ 角
61.97
°

组成

元素组成(原子分数)
组成信息
化学式
SrCaB5H2BrO10
Sr
1.00 · 5.0%
Ca
1.00 · 5.0%
B
5.00 · 25.0%
H
2.00 · 10.0%
Br
1.00 · 5.0%
O
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0152
eV/atom
形成能
-2.7329
eV/atom
校正后总能量
-149.4713
eV
原始总能量
-142.4484
eV

电子结构

间接带隙
4.9980
eV
直接带隙
5.1223
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2E5F10_0_spg1

分解产物

Ca2B5BrO9 Sr2B5BrO9 H2O

计算时间

2024-05-03 23:38:39.851910

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: agm006338973).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006338973
data_agm006338973
_cell_length_a     6.43669
_cell_length_b     6.67239
_cell_length_c     6.64807
_cell_angle_alpha  74.09773
_cell_angle_beta   61.84156
_cell_angle_gamma  61.96669
_cell_volume       221.69425
_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 0.55252 0.81774 0.73210 1.00000
  Ca1 Ca 0.66240 0.36698 0.29679 1.00000
  B1 B 0.26425 0.37676 0.16666 1.00000
  B2 B 0.02448 0.34572 0.61760 1.00000
  B3 B 0.14999 0.50082 0.83561 1.00000
  B4 B 0.61615 0.28639 0.77206 1.00000
  B5 B 0.01356 0.95386 0.76003 1.00000
  H1 H 0.80126 0.88761 0.20013 1.00000
  H2 H 0.00101 0.88081 0.28127 1.00000
  Br1 Br 0.37864 0.84357 0.24240 1.00000
  O1 O 0.51392 0.35410 0.00909 1.00000
  O2 O 0.81522 0.94967 0.30894 1.00000
  O3 O 0.22895 0.36383 0.38872 1.00000
  O4 O 0.12183 0.10607 0.71714 1.00000
  O5 O 0.78234 0.40181 0.59908 1.00000
  O6 O 0.96532 0.50933 0.76672 1.00000
  O7 O 0.15399 0.73199 0.81335 1.00000
  O8 O 0.07679 0.42597 0.09163 1.00000
  O9 O 0.41111 0.34008 0.70508 1.00000
  O10 O 0.77126 0.03254 0.76569 1.00000
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