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In4HgI2F

Alexandria ALEX

Alex-ID: agm004869042 · Space group: C2/c (#15)

Basic Information

Formula
In4HgI2F
Alex-ID
agm004869042
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
545.20
ų
Cell a
9.0857
Å
Cell b
9.0857
Å
Cell c
8.2342
Å
α angle
115.27
°
β angle
115.27
°
γ angle
88.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4HgI2F
In
8.00 · 50.0%
Hg
2.00 · 12.5%
I
4.00 · 25.0%
F
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1215
eV/atom
Formation energy
-0.5803
eV/atom
Corrected total energy
-41.2056
eV
Raw total energy
-41.2056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0641
eV
DOS at Fermi level
3.8287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

InF2 InI In Hg

Computed at

2022-07-14 08:43:06.376320

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: agm004869042).

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 agm004869042
data_agm004869042
_cell_length_a     9.08573
_cell_length_b     9.08573
_cell_length_c     8.23417
_cell_angle_alpha  115.26820
_cell_angle_beta   115.26828
_cell_angle_gamma  88.70391
_cell_volume       545.19574
_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 0.22512 0.74421 0.97489 1.00000
  In2 In 0.75578 0.27488 0.52511 1.00000
  In3 In 0.24422 0.72511 0.47489 1.00000
  In4 In 0.77490 0.25579 0.02511 1.00000
  In5 In 0.83583 0.80906 0.00186 1.00000
  In6 In 0.69094 0.66417 0.49815 1.00000
  In7 In 0.30906 0.33584 0.50185 1.00000
  In8 In 0.16417 0.19094 0.99815 1.00000
  Hg1 Hg 0.00000 0.50000 0.00001 1.00000
  Hg2 Hg 1.00000 0.50000 0.49999 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.50000 1.00000
  I4 I 0.50000 0.50000 1.00000 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
  F2 F 0.99999 0.00000 1.00000 1.00000
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