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HgHI

Alexandria ALEX

Alex-ID: agm005587285 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
HgHI
Alex-ID
agm005587285
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
156.29
ų
Cell a
3.6433
Å
Cell b
6.5751
Å
Cell c
7.4647
Å
α angle
89.96
°
β angle
119.07
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgHI
Hg
2.00 · 33.3%
H
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2504
eV/atom
Formation energy
0.0681
eV/atom
Corrected total energy
-9.8932
eV
Raw total energy
-9.8932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0588
eV
DOS at Fermi level
1.1001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_986_spg123

Decomposition

HgHI

Computed at

2023-06-17 15:18:35.511361

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: agm005587285).

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 agm005587285
data_agm005587285
_cell_length_a     3.64325
_cell_length_b     6.57515
_cell_length_c     7.46472
_cell_angle_alpha  89.96159
_cell_angle_beta   119.07364
_cell_angle_gamma  89.98108
_cell_volume       156.28508
_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
  Hg1 Hg 0.87316 0.11033 0.19438 1.00000
  Hg2 Hg 0.37208 0.61021 0.69298 1.00000
  H1 H 0.37292 0.11014 0.19413 1.00000
  H2 H 0.87230 0.61040 0.69321 1.00000
  I1 I 0.37345 0.11032 0.69392 1.00000
  I2 I 0.87178 0.61022 0.19344 1.00000
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