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Hf3Hg2I9

Alexandria ALEX

Alex-ID: agm005608575 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Hf3Hg2I9
Alex-ID
agm005608575
Elements
3
Sites
28
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,294.69
ų
Cell a
11.2427
Å
Cell b
12.3499
Å
Cell c
12.3499
Å
α angle
122.73
°
β angle
102.20
°
γ angle
102.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Hg2I9
Hf
6.00 · 21.4%
Hg
4.00 · 14.3%
I
18.00 · 64.3%

Energy & Stability

Energy above hull
0.1711
eV/atom
Formation energy
-0.5692
eV/atom
Corrected total energy
-105.0037
eV
Raw total energy
-105.0037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
14.4174
Total magnetisation
4.0809
μB

Additional Information

Prototype ID

A2B3C9_29_spg12

Decomposition

Hg HfI3

Computed at

2023-06-14 07:23:04.262911

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: agm005608575).

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 agm005608575
data_agm005608575
_cell_length_a     11.24274
_cell_length_b     12.34986
_cell_length_c     12.34986
_cell_angle_alpha  122.73171
_cell_angle_beta   102.19752
_cell_angle_gamma  102.19750
_cell_volume       1294.68647
_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
  Hf1 Hf 0.35643 0.12812 0.12812 1.00000
  Hf2 Hf 0.64357 0.87188 0.87188 1.00000
  Hf3 Hf 0.65850 0.06420 0.24116 1.00000
  Hf4 Hf 0.34150 0.75884 0.93580 1.00000
  Hf5 Hf 0.34150 0.93580 0.75884 1.00000
  Hf6 Hf 0.65850 0.24116 0.06420 1.00000
  Hg1 Hg 0.22590 0.55221 0.20733 1.00000
  Hg2 Hg 0.77410 0.79267 0.44779 1.00000
  Hg3 Hg 0.77410 0.44779 0.79267 1.00000
  Hg4 Hg 0.22590 0.20733 0.55221 1.00000
  I1 I 0.50000 0.18777 0.81223 1.00000
  I2 I 0.17590 0.50888 0.86586 1.00000
  I3 I 0.17590 0.86586 0.50888 1.00000
  I4 I 0.82410 0.49112 0.13414 1.00000
  I5 I 0.79246 0.73440 0.73440 1.00000
  I6 I 0.20754 0.26560 0.26560 1.00000
  I7 I 0.51548 0.39462 0.20829 1.00000
  I8 I 0.48452 0.79171 0.60538 1.00000
  I9 I 0.48452 0.60538 0.79171 1.00000
  I10 I 0.51548 0.20829 0.39462 1.00000
  I11 I 0.16403 0.67566 0.67566 1.00000
  I12 I 0.82185 0.92942 0.11728 1.00000
  I13 I 0.82185 0.11728 0.92942 1.00000
  I14 I 0.17815 0.07058 0.88272 1.00000
  I15 I 0.17815 0.88272 0.07058 1.00000
  I16 I 0.50000 0.81223 0.18777 1.00000
  I17 I 0.83597 0.32434 0.32434 1.00000
  I18 I 0.82410 0.13414 0.49112 1.00000
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