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In4Hg3

Alexandria ALEX

Alex-ID: agm005533481 · Space group: P-1 (#2)

Basic Information

Formula
In4Hg3
Alex-ID
agm005533481
Elements
2
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
428.20
ų
Cell a
5.7646
Å
Cell b
10.6270
Å
Cell c
13.4636
Å
α angle
130.46
°
β angle
136.97
°
γ angle
61.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4Hg3
In
8.00 · 57.1%
Hg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1062
eV/atom
Formation energy
0.1062
eV/atom
Corrected total energy
-22.8355
eV
Raw total energy
-22.8355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0788
eV
DOS at Fermi level
4.0428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_402_spg2

Decomposition

Hg In

Computed at

2023-05-28 01:02:13.003578

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: agm005533481).

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 agm005533481
data_agm005533481
_cell_length_a     5.76456
_cell_length_b     10.62701
_cell_length_c     13.46361
_cell_angle_alpha  130.46052
_cell_angle_beta   136.96929
_cell_angle_gamma  61.30730
_cell_volume       428.19916
_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 0.07738 0.33271 0.65886 1.00000
  In2 In 0.92262 0.66729 0.34114 1.00000
  In3 In 0.67270 0.67634 0.66497 1.00000
  In4 In 0.72677 0.99045 0.31821 1.00000
  In5 In 0.70262 0.32601 0.00294 1.00000
  In6 In 0.32730 0.32366 0.33503 1.00000
  In7 In 0.27323 0.00955 0.68179 1.00000
  In8 In 0.29738 0.67399 0.99706 1.00000
  Hg1 Hg 0.70887 0.86594 0.56882 1.00000
  Hg2 Hg 0.05570 0.69535 0.14510 1.00000
  Hg3 Hg 0.62820 0.40822 0.27373 1.00000
  Hg4 Hg 0.29113 0.13406 0.43118 1.00000
  Hg5 Hg 0.94430 0.30465 0.85490 1.00000
  Hg6 Hg 0.37180 0.59178 0.72627 1.00000
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