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HfI4

Alexandria ALEX

Alex-ID: agm005259630 · Space group: C2/c (#15)

Basic Information

Formula
HfI4
Alex-ID
agm005259630
Elements
2
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
969.77
ų
Cell a
9.0189
Å
Cell b
9.0189
Å
Cell c
13.2431
Å
α angle
72.03
°
β angle
72.03
°
γ angle
89.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfI4
Hf
4.00 · 20.0%
I
16.00 · 80.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.8921
eV/atom
Corrected total energy
-82.4581
eV
Raw total energy
-82.4581
eV

Electronic Structure

Indirect band gap
2.3341
eV
Direct band gap
2.3787
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4_1581_spg15

Decomposition

HfI4

Computed at

2023-05-08 02:13:48.492614

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: agm005259630).

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 agm005259630
data_agm005259630
_cell_length_a     9.01894
_cell_length_b     9.01894
_cell_length_c     13.24309
_cell_angle_alpha  72.03497
_cell_angle_beta   72.03497
_cell_angle_gamma  89.77145
_cell_volume       969.77467
_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 0.94073 0.20234 0.87576 1.00000
  Hf2 Hf 0.20234 0.94073 0.37576 1.00000
  Hf3 Hf 0.05927 0.79766 0.12424 1.00000
  Hf4 Hf 0.79766 0.05927 0.62424 1.00000
  I1 I 0.95215 0.16808 0.38591 1.00000
  I2 I 0.94940 0.73368 0.36321 1.00000
  I3 I 0.26632 0.05060 0.13679 1.00000
  I4 I 0.40845 0.16863 0.36327 1.00000
  I5 I 0.83137 0.59155 0.13673 1.00000
  I6 I 0.05060 0.26632 0.63679 1.00000
  I7 I 0.29566 0.61127 0.11174 1.00000
  I8 I 0.83192 0.04785 0.11409 1.00000
  I9 I 0.59155 0.83137 0.63673 1.00000
  I10 I 0.16863 0.40845 0.86327 1.00000
  I11 I 0.61127 0.29566 0.61174 1.00000
  I12 I 0.38873 0.70434 0.38826 1.00000
  I13 I 0.04785 0.83192 0.61409 1.00000
  I14 I 0.70434 0.38873 0.88826 1.00000
  I15 I 0.16808 0.95215 0.88591 1.00000
  I16 I 0.73368 0.94940 0.86321 1.00000
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