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Cd2Hg(BO3)2

Alexandria ALEX

Alex-ID: agm004574752 · 空间群: P-1 (#2)

基础信息

化学式
Cd2Hg(BO3)2
Alex-ID
agm004574752
元素数
4
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
150.10
ų
晶胞参数 a
5.4067
Å
晶胞参数 b
5.4046
Å
晶胞参数 c
6.4205
Å
α 角
107.67
°
β 角
95.58
°
γ 角
57.41
°

组成

元素组成(原子分数)
组成信息
化学式
Cd2Hg(BO3)2
Cd
2.00 · 18.2%
Hg
1.00 · 9.1%
B
2.00 · 18.2%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0631
eV/atom
形成能
-1.8849
eV/atom
校正后总能量
-66.0464
eV
原始总能量
-61.8327
eV

电子结构

间接带隙
1.1583
eV
直接带隙
1.5830
eV
费米能级态密度
-0.0042
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_297_spg2

分解产物

CdHgO2 CdB4O7 Cd3(BO3)2

计算时间

2022-06-23 06:10:09.803553

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: agm004574752).

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 agm004574752
data_agm004574752
_cell_length_a     5.40670
_cell_length_b     5.40463
_cell_length_c     6.42049
_cell_angle_alpha  107.67349
_cell_angle_beta   95.58405
_cell_angle_gamma  57.41259
_cell_volume       150.10446
_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
  Cd1 Cd 0.74083 0.50171 0.85219 1.00000
  Cd2 Cd 0.25917 0.49829 0.14781 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  B1 B 0.08911 0.79356 0.75703 1.00000
  B2 B 0.91089 0.20644 0.24297 1.00000
  O1 O 0.32464 0.82517 0.76242 1.00000
  O2 O 0.88551 0.45579 0.19703 1.00000
  O3 O 0.81828 0.02829 0.71310 1.00000
  O4 O 0.11449 0.54421 0.80297 1.00000
  O5 O 0.18172 0.97171 0.28690 1.00000
  O6 O 0.67536 0.17483 0.23758 1.00000
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