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CaBBrO2

Alexandria ALEX

Alex-ID: agm005014367 · 空间群: P2_1/m (#11)

基础信息

化学式
CaBBrO2
Alex-ID
agm005014367
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
201.06
ų
晶胞参数 a
4.5080
Å
晶胞参数 b
6.9495
Å
晶胞参数 c
6.4204
Å
α 角
88.35
°
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
CaBBrO2
Ca
2.00 · 20.0%
B
2.00 · 20.0%
Br
2.00 · 20.0%
O
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.2086
eV/atom
形成能
-2.5970
eV/atom
校正后总能量
-66.5080
eV
原始总能量
-63.6988
eV

电子结构

间接带隙
3.9584
eV
直接带隙
3.9616
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1618_spg11

分解产物

Ca2B5BrO9 Ca2B2O5 CaBr2

计算时间

2022-07-03 23:46:05.204660

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: agm005014367).

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 agm005014367
data_agm005014367
_cell_length_a     4.50804
_cell_length_b     6.94949
_cell_length_c     6.42042
_cell_angle_alpha  88.35294
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.05946
_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 0.75000 0.22923 0.61897 1.00000
  Ca2 Ca 0.25000 0.77077 0.38103 1.00000
  B1 B 0.25000 0.92868 0.85969 1.00000
  B2 B 0.75000 0.07132 0.14031 1.00000
  Br1 Br 0.75000 0.52234 0.26876 1.00000
  Br2 Br 0.25000 0.47766 0.73124 1.00000
  O1 O 0.75000 0.12233 0.95094 1.00000
  O2 O 0.25000 0.87767 0.04906 1.00000
  O3 O 0.25000 0.98179 0.66630 1.00000
  O4 O 0.75000 0.01821 0.33370 1.00000
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