Navigation

HEAS Data Platform · Materials Science Database

In3Hg11

Alexandria ALEX

Alex-ID: agm009185054 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
In3Hg11
Alex-ID
agm009185054
Elements
2
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.26
ų
Cell a
10.7819
Å
Cell b
10.7819
Å
Cell c
13.9000
Å
α angle
51.32
°
β angle
51.32
°
γ angle
18.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Hg11
In
3.00 · 21.4%
Hg
11.00 · 78.6%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
0.0741
eV/atom
Corrected total energy
-11.2423
eV
Raw total energy
-11.2423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B11_163_spg12

Decomposition

Hg In

Computed at

2024-05-10 03:50:39.430785

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: agm009185054).

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 agm009185054
data_agm009185054
_cell_length_a     10.78187
_cell_length_b     10.78187
_cell_length_c     13.90000
_cell_angle_alpha  51.32264
_cell_angle_beta   51.32264
_cell_angle_gamma  18.27433
_cell_volume       392.26120
_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 0.50000 0.00000 1.00000
  In2 In 0.83298 0.83298 0.14683 1.00000
  In3 In 0.16702 0.16702 0.85317 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.99461 0.99461 0.20205 1.00000
  Hg3 Hg 0.00539 0.00539 0.79795 1.00000
  Hg4 Hg 0.72237 0.72237 0.62303 1.00000
  Hg5 Hg 0.27763 0.27763 0.37697 1.00000
  Hg6 Hg 0.33343 0.33343 0.95053 1.00000
  Hg7 Hg 0.66657 0.66657 0.04947 1.00000
  Hg8 Hg 0.60638 0.60638 0.55197 1.00000
  Hg9 Hg 0.39362 0.39362 0.44803 1.00000
  Hg10 Hg 0.34786 0.34786 0.71995 1.00000
  Hg11 Hg 0.65214 0.65214 0.28005 1.00000
Get direct link