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InHg4H

Alexandria ALEX

Alex-ID: agm005776742 · Space group: P2/m (#10)

Basic Information

Formula
InHg4H
Alex-ID
agm005776742
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
136.68
ų
Cell a
3.3199
Å
Cell b
4.0585
Å
Cell c
10.4138
Å
α angle
103.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InHg4H
In
1.00 · 16.7%
Hg
4.00 · 66.7%
H
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2586
eV/atom
Formation energy
0.2434
eV/atom
Corrected total energy
-5.9926
eV
Raw total energy
-5.9926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0588
eV
DOS at Fermi level
1.9103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2239_spg10

Decomposition

HgH4 In Hg

Computed at

2023-07-10 03:00:37.176007

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: agm005776742).

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 agm005776742
data_agm005776742
_cell_length_a     3.31993
_cell_length_b     4.05846
_cell_length_c     10.41381
_cell_angle_alpha  103.05844
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       136.68486
_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 0.00000 0.39411 0.30497 1.00000
  Hg2 Hg 0.50000 0.81533 0.11739 1.00000
  Hg3 Hg 1.00000 0.60589 0.69503 1.00000
  Hg4 Hg 0.50000 0.18467 0.88261 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
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