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InHg15

Alexandria ALEX

Alex-ID: agm045348942 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
InHg15
Alex-ID
agm045348942
Elements
2
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
433.22
ų
Cell a
5.3239
Å
Cell b
5.3230
Å
Cell c
15.2870
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InHg15
In
1.00 · 6.3%
Hg
15.00 · 93.8%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
0.0626
eV/atom
Corrected total energy
-7.1825
eV
Raw total energy
-7.1825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB15_22_spg10

Decomposition

Hg In

Computed at

2024-12-28 02:29:02

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: agm045348942).

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 agm045348942
data_agm045348942
_cell_length_a     5.32389
_cell_length_b     5.32302
_cell_length_c     15.28695
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       433.21941
_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 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.74976 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.50000 0.25024 1.00000
  Hg4 Hg 0.00000 0.00000 0.50000 1.00000
  Hg5 Hg 0.00000 0.00000 0.74926 1.00000
  Hg6 Hg 0.00000 0.00000 0.00000 1.00000
  Hg7 Hg 0.00000 0.00000 0.25074 1.00000
  Hg8 Hg 0.50000 0.00000 0.62512 1.00000
  Hg9 Hg 0.50000 0.00000 0.87462 1.00000
  Hg10 Hg 0.50000 0.00000 0.12538 1.00000
  Hg11 Hg 0.50000 0.00000 0.37488 1.00000
  Hg12 Hg 0.00000 0.50000 0.62511 1.00000
  Hg13 Hg 0.00000 0.50000 0.87460 1.00000
  Hg14 Hg 0.00000 0.50000 0.12540 1.00000
  Hg15 Hg 0.00000 0.50000 0.37489 1.00000
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