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Ca2B5H2BrO10

Alexandria ALEX

Alex-ID: agm006338963 · 空间群: P1 (#1)

基础信息

化学式
Ca2B5H2BrO10
Alex-ID
agm006338963
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
215.30
ų
晶胞参数 a
6.3203
Å
晶胞参数 b
6.5825
Å
晶胞参数 c
6.6593
Å
α 角
74.13
°
β 角
62.17
°
γ 角
61.73
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2B5H2BrO10
Ca
2.00 · 10.0%
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
0.0090
eV/atom
形成能
-2.7283
eV/atom
校正后总能量
-149.6916
eV
原始总能量
-142.6687
eV

电子结构

间接带隙
5.0133
eV
直接带隙
5.1234
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5E10_0_spg1

分解产物

Ca2B5BrO9 H2O

计算时间

2024-04-21 23:29:26.378166

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: agm006338963).

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 agm006338963
data_agm006338963
_cell_length_a     6.32032
_cell_length_b     6.58254
_cell_length_c     6.65927
_cell_angle_alpha  74.12937
_cell_angle_beta   62.16922
_cell_angle_gamma  61.73307
_cell_volume       215.29941
_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 0.66606 0.36730 0.30491 1.00000
  Ca2 Ca 0.56852 0.81642 0.73704 1.00000
  B1 B 0.27144 0.37980 0.16447 1.00000
  B2 B 0.03327 0.35102 0.61405 1.00000
  B3 B 0.16053 0.50199 0.83293 1.00000
  B4 B 0.62672 0.27921 0.77351 1.00000
  B5 B 0.03771 0.94961 0.75180 1.00000
  H1 H 0.70566 0.91342 0.24061 1.00000
  H2 H 0.96448 0.85951 0.27142 1.00000
  Br1 Br 0.36159 0.85189 0.22243 1.00000
  O1 O 0.52825 0.34310 0.00987 1.00000
  O2 O 0.77183 0.94583 0.33134 1.00000
  O3 O 0.23489 0.37315 0.38523 1.00000
  O4 O 0.14404 0.10618 0.70794 1.00000
  O5 O 0.78511 0.40505 0.60092 1.00000
  O6 O 0.96896 0.51988 0.76213 1.00000
  O7 O 0.19028 0.72564 0.79749 1.00000
  O8 O 0.07755 0.43696 0.09004 1.00000
  O9 O 0.41795 0.32686 0.71066 1.00000
  O10 O 0.79014 0.02284 0.76127 1.00000
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