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In2HgF3

Alexandria ALEX

Alex-ID: agm005807340 · Space group: C2/m (#12)

Basic Information

Formula
In2HgF3
Alex-ID
agm005807340
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.32
ų
Cell a
3.7452
Å
Cell b
8.1279
Å
Cell c
11.0849
Å
α angle
130.05
°
β angle
90.00
°
γ angle
103.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2HgF3
In
4.00 · 33.3%
Hg
2.00 · 16.7%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1246
eV/atom
Formation energy
-1.7969
eV/atom
Corrected total energy
-41.8862
eV
Raw total energy
-41.8862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1095
eV
DOS at Fermi level
1.3576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2399_spg12

Decomposition

In Hg InF2

Computed at

2023-08-17 20:13:15.061105

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: agm005807340).

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 agm005807340
data_agm005807340
_cell_length_a     3.74524
_cell_length_b     8.12787
_cell_length_c     11.08489
_cell_angle_alpha  130.05070
_cell_angle_beta   90.00001
_cell_angle_gamma  103.32011
_cell_volume       246.31981
_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 0.49030 0.98061 0.71436 1.00000
  In2 In 0.50970 0.01939 0.28564 1.00000
  In3 In 0.77067 0.54133 0.27683 1.00000
  In4 In 0.22933 0.45867 0.72317 1.00000
  Hg1 Hg 0.90783 0.81565 0.00232 1.00000
  Hg2 Hg 0.09217 0.18435 0.99768 1.00000
  F1 F 0.32541 0.65083 0.64541 1.00000
  F2 F 0.91839 0.83679 0.54870 1.00000
  F3 F 0.62089 0.24177 0.67279 1.00000
  F4 F 0.37911 0.75823 0.32721 1.00000
  F5 F 0.08161 0.16321 0.45130 1.00000
  F6 F 0.67459 0.34917 0.35459 1.00000
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