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Mg2Hg(BO3)2

Alexandria ALEX

Alex-ID: agm004574809 · 空间群: P-1 (#2)

基础信息

化学式
Mg2Hg(BO3)2
Alex-ID
agm004574809
元素数
4
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
127.42
ų
晶胞参数 a
5.6531
Å
晶胞参数 b
5.2162
Å
晶胞参数 c
5.5467
Å
α 角
115.66
°
β 角
88.08
°
γ 角
64.02
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2Hg(BO3)2
Mg
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
0.1140
eV/atom
形成能
-2.4710
eV/atom
校正后总能量
-73.8352
eV
原始总能量
-69.6215
eV

电子结构

间接带隙
1.9531
eV
直接带隙
2.1020
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_294_spg2

分解产物

Mg2B2O5 HgO

计算时间

2022-06-23 05:43:15.215781

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: agm004574809).

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 agm004574809
data_agm004574809
_cell_length_a     5.65314
_cell_length_b     5.21616
_cell_length_c     5.54671
_cell_angle_alpha  115.65516
_cell_angle_beta   88.07633
_cell_angle_gamma  64.02491
_cell_volume       127.41563
_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
  Mg1 Mg 0.85999 0.36984 0.76317 1.00000
  Mg2 Mg 0.14001 0.63016 0.23683 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  B1 B 0.24686 0.69770 0.75933 1.00000
  B2 B 0.75314 0.30230 0.24067 1.00000
  O1 O 0.48498 0.68112 0.80104 1.00000
  O2 O 0.82432 0.52501 0.20232 1.00000
  O3 O 0.06332 0.89538 0.67430 1.00000
  O4 O 0.17568 0.47499 0.79768 1.00000
  O5 O 0.93668 0.10462 0.32570 1.00000
  O6 O 0.51502 0.31888 0.19896 1.00000
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