Navigation

HEAS Data Platform · Materials Science Database

InHg2(BO3)2

Alexandria ALEX

Alex-ID: agm004576868 · Space group: C2/m (#12)

Basic Information

Formula
InHg2(BO3)2
Alex-ID
agm004576868
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.08
ų
Cell a
5.3046
Å
Cell b
5.3784
Å
Cell c
7.5063
Å
α angle
123.08
°
β angle
90.00
°
γ angle
119.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InHg2(BO3)2
In
1.00 · 9.1%
Hg
2.00 · 18.2%
B
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1416
eV/atom
Formation energy
-1.7997
eV/atom
Corrected total energy
-66.3919
eV
Raw total energy
-62.1781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_21_spg2

Decomposition

Hg3(BO3)2 InBO3 Hg

Computed at

2022-06-23 05:39:51.214145

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004576868).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004576868
data_agm004576868
_cell_length_a     5.30457
_cell_length_b     5.37836
_cell_length_c     7.50626
_cell_angle_alpha  123.07592
_cell_angle_beta   90.00000
_cell_angle_gamma  119.54716
_cell_volume       145.08284
_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
  In1 In 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.68028 0.36057 0.10541 1.00000
  Hg2 Hg 0.31972 0.63943 0.89459 1.00000
  B1 B 0.94603 0.89206 0.72186 1.00000
  B2 B 0.05397 0.10794 0.27814 1.00000
  O1 O 0.79570 0.59141 0.71025 1.00000
  O2 O 0.18188 0.92273 0.25918 1.00000
  O3 O 0.25916 0.07727 0.74082 1.00000
  O4 O 0.81812 0.07727 0.74082 1.00000
  O5 O 0.74084 0.92273 0.25918 1.00000
  O6 O 0.20430 0.40859 0.28975 1.00000
Get direct link