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InHgF4

Alexandria ALEX

Alex-ID: agm003740976 · Space group: C2/m (#12)

Basic Information

Formula
InHgF4
Alex-ID
agm003740976
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.80
ų
Cell a
4.1774
Å
Cell b
7.4211
Å
Cell c
6.7971
Å
α angle
78.51
°
β angle
90.00
°
γ angle
106.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InHgF4
In
2.00 · 16.7%
Hg
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-2.2999
eV/atom
Corrected total energy
-45.2238
eV
Raw total energy
-45.2238
eV

Electronic Structure

Indirect band gap
0.0459
eV
Direct band gap
0.0459
eV
DOS at Fermi level
2.2325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1565_spg12

Decomposition

HgF InF3

Computed at

2022-04-18 12:12:13.958103

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: agm003740976).

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 agm003740976
data_agm003740976
_cell_length_a     4.17742
_cell_length_b     7.42111
_cell_length_c     6.79707
_cell_angle_alpha  78.51181
_cell_angle_beta   90.00000
_cell_angle_gamma  106.34709
_cell_volume       197.79535
_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 0.04579 0.09158 0.72891 1.00000
  In2 In 0.95421 0.90842 0.27109 1.00000
  Hg1 Hg 0.24983 0.49966 0.14619 1.00000
  Hg2 Hg 0.75017 0.50034 0.85381 1.00000
  F1 F 0.08554 0.17108 0.40502 1.00000
  F2 F 0.08112 0.16224 0.03150 1.00000
  F3 F 0.79845 0.59690 0.31535 1.00000
  F4 F 0.55197 0.10395 0.73337 1.00000
  F5 F 0.44803 0.89605 0.26663 1.00000
  F6 F 0.20155 0.40310 0.68465 1.00000
  F7 F 0.91888 0.83776 0.96850 1.00000
  F8 F 0.91446 0.82892 0.59498 1.00000
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