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Hg5(HBr4)3

Alexandria ALEX

Alex-ID: agm001818052 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Hg5(HBr4)3
Alex-ID
agm001818052
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,283.78
ų
Cell a
14.3690
Å
Cell b
14.3690
Å
Cell c
14.3690
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg5(HBr4)3
H
12.00 · 15.0%
Hg
20.00 · 25.0%
Br
48.00 · 60.0%

Energy & Stability

Energy above hull
0.4391
eV/atom
Formation energy
0.0494
eV/atom
Corrected total energy
-122.4448
eV
Raw total energy
-122.4448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_38_spg230

Decomposition

H2Br HgBr2 HBr

Computed at

2021-07-26 11:40:18.967501

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: agm001818052).

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 agm001818052
data_agm001818052
_cell_length_a     14.36895
_cell_length_b     14.36895
_cell_length_c     14.36895
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2283.77540
_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
  H1 H 0.75000 0.37500 0.12500 1.00000
  H2 H 0.87500 0.75000 0.12500 1.00000
  H3 H 0.37500 0.75000 0.62500 1.00000
  H4 H 0.25000 0.12500 0.37500 1.00000
  H5 H 0.87500 0.12500 0.25000 1.00000
  H6 H 0.37500 0.62500 0.25000 1.00000
  H7 H 0.62500 0.37500 0.75000 1.00000
  H8 H 0.12500 0.87500 0.75000 1.00000
  H9 H 0.75000 0.87500 0.62500 1.00000
  H10 H 0.62500 0.25000 0.37500 1.00000
  H11 H 0.12500 0.25000 0.87500 1.00000
  H12 H 0.25000 0.62500 0.87500 1.00000
  Hg1 Hg 0.12500 0.37500 0.25000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  Hg4 Hg 0.37500 0.25000 0.12500 1.00000
  Hg5 Hg 0.50000 0.00000 0.50000 1.00000
  Hg6 Hg 0.50000 0.50000 0.00000 1.00000
  Hg7 Hg 0.12500 0.75000 0.37500 1.00000
  Hg8 Hg 0.75000 0.12500 0.87500 1.00000
  Hg9 Hg 0.75000 0.62500 0.37500 1.00000
  Hg10 Hg 0.37500 0.12500 0.75000 1.00000
  Hg11 Hg 0.62500 0.87500 0.25000 1.00000
  Hg12 Hg 0.50000 0.50000 0.50000 1.00000
  Hg13 Hg 0.50000 0.00000 0.00000 1.00000
  Hg14 Hg 0.00000 0.00000 0.50000 1.00000
  Hg15 Hg 0.25000 0.37500 0.62500 1.00000
  Hg16 Hg 0.25000 0.87500 0.12500 1.00000
  Hg17 Hg 0.00000 0.50000 0.50000 1.00000
  Hg18 Hg 0.87500 0.25000 0.62500 1.00000
  Hg19 Hg 0.62500 0.75000 0.87500 1.00000
  Hg20 Hg 0.87500 0.62500 0.75000 1.00000
  Br1 Br 0.62494 0.18970 0.99010 1.00000
  Br2 Br 0.36516 0.49010 0.30039 1.00000
  Br3 Br 0.00990 0.31030 0.37506 1.00000
  Br4 Br 0.49010 0.12494 0.18970 1.00000
  Br5 Br 0.43524 0.62494 0.63484 1.00000
  Br6 Br 0.00990 0.69961 0.13484 1.00000
  Br7 Br 0.36516 0.87506 0.56476 1.00000
  Br8 Br 0.19961 0.06476 0.18970 1.00000
  Br9 Br 0.69961 0.00990 0.63484 1.00000
  Br10 Br 0.62494 0.43524 0.13484 1.00000
  Br11 Br 0.87506 0.50990 0.31030 1.00000
  Br12 Br 0.86516 0.80039 0.99010 1.00000
  Br13 Br 0.18970 0.62494 0.49010 1.00000
  Br14 Br 0.31030 0.30039 0.93524 1.00000
  Br15 Br 0.93524 0.80039 0.31030 1.00000
  Br16 Br 0.56476 0.18970 0.69961 1.00000
  Br17 Br 0.93524 0.13484 0.12494 1.00000
  Br18 Br 0.50990 0.63484 0.19961 1.00000
  Br19 Br 0.86516 0.06476 0.37506 1.00000
  Br20 Br 0.18970 0.56476 0.19961 1.00000
  Br21 Br 0.31030 0.00990 0.87506 1.00000
  Br22 Br 0.69961 0.68970 0.56476 1.00000
  Br23 Br 0.80039 0.86516 0.49010 1.00000
  Br24 Br 0.87506 0.36516 0.06476 1.00000
  Br25 Br 0.30039 0.31030 0.43524 1.00000
  Br26 Br 0.19961 0.13484 0.50990 1.00000
  Br27 Br 0.12494 0.63484 0.93524 1.00000
  Br28 Br 0.13484 0.93524 0.62494 1.00000
  Br29 Br 0.68970 0.99010 0.12494 1.00000
  Br30 Br 0.81030 0.43524 0.80039 1.00000
  Br31 Br 0.49010 0.36516 0.80039 1.00000
  Br32 Br 0.43524 0.81030 0.30039 1.00000
  Br33 Br 0.06476 0.86516 0.87506 1.00000
  Br34 Br 0.06476 0.19961 0.68970 1.00000
  Br35 Br 0.81030 0.37506 0.50990 1.00000
  Br36 Br 0.13484 0.19961 0.00990 1.00000
  Br37 Br 0.68970 0.69961 0.06476 1.00000
  Br38 Br 0.30039 0.99010 0.36516 1.00000
  Br39 Br 0.37506 0.56476 0.86516 1.00000
  Br40 Br 0.12494 0.49010 0.68970 1.00000
  Br41 Br 0.80039 0.93524 0.81030 1.00000
  Br42 Br 0.63484 0.12494 0.43524 1.00000
  Br43 Br 0.50990 0.87506 0.81030 1.00000
  Br44 Br 0.99010 0.30039 0.86516 1.00000
  Br45 Br 0.56476 0.37506 0.36516 1.00000
  Br46 Br 0.99010 0.68970 0.62494 1.00000
  Br47 Br 0.63484 0.50990 0.69961 1.00000
  Br48 Br 0.37506 0.81030 0.00990 1.00000
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