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InHg4Br

Alexandria ALEX

Alex-ID: agm005751031 · Space group: P-1 (#2)

Basic Information

Formula
InHg4Br
Alex-ID
agm005751031
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
188.96
ų
Cell a
6.6068
Å
Cell b
6.6109
Å
Cell c
5.7577
Å
α angle
67.92
°
β angle
71.04
°
γ angle
109.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InHg4Br
In
1.00 · 16.7%
Hg
4.00 · 66.7%
Br
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-0.1282
eV/atom
Corrected total energy
-6.6555
eV
Raw total energy
-6.6555
eV

Electronic Structure

Indirect band gap
0.1323
eV
Direct band gap
0.4086
eV
DOS at Fermi level
0.2128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2758_spg2

Decomposition

Hg InBr

Computed at

2023-07-27 08:53:59.696251

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: agm005751031).

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 agm005751031
data_agm005751031
_cell_length_a     6.60675
_cell_length_b     6.61088
_cell_length_c     5.75774
_cell_angle_alpha  67.92366
_cell_angle_beta   71.03540
_cell_angle_gamma  109.20077
_cell_volume       188.96452
_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 0.99851 0.50312 0.50129 1.00000
  Hg1 Hg 0.26482 0.16035 0.51607 1.00000
  Hg2 Hg 0.73114 0.84493 0.48650 1.00000
  Hg3 Hg 0.80713 0.62214 0.05128 1.00000
  Hg4 Hg 0.18924 0.38301 0.95151 1.00000
  Br1 Br 0.49800 0.00274 0.00114 1.00000
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