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Hf(HI3)2

Alexandria ALEX

Alex-ID: agm005685583 · Space group: C2/c (#15)

Basic Information

Formula
Hf(HI3)2
Alex-ID
agm005685583
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
776.30
ų
Cell a
7.0810
Å
Cell b
10.5289
Å
Cell c
10.5289
Å
α angle
82.02
°
β angle
87.71
°
γ angle
87.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(HI3)2
Hf
2.00 · 11.1%
H
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.5103
eV/atom
Corrected total energy
-60.6532
eV
Raw total energy
-60.6532
eV

Electronic Structure

Indirect band gap
2.3388
eV
Direct band gap
2.3388
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1189_spg15

Decomposition

H6I HfI4 I

Computed at

2023-07-07 08:10:05.697394

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: agm005685583).

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 agm005685583
data_agm005685583
_cell_length_a     7.08100
_cell_length_b     10.52887
_cell_length_c     10.52887
_cell_angle_alpha  82.02309
_cell_angle_beta   87.71287
_cell_angle_gamma  87.71286
_cell_volume       776.29601
_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 0.25000 0.09690 0.90310 1.00000
  Hf2 Hf 0.75000 0.90310 0.09690 1.00000
  H1 H 0.04507 0.61379 0.65866 1.00000
  H2 H 0.45493 0.34134 0.38621 1.00000
  H3 H 0.95493 0.38621 0.34134 1.00000
  H4 H 0.54507 0.65866 0.61379 1.00000
  I1 I 0.35494 0.72814 0.54403 1.00000
  I2 I 0.14506 0.45597 0.27186 1.00000
  I3 I 0.64506 0.27186 0.45597 1.00000
  I4 I 0.85494 0.54403 0.72814 1.00000
  I5 I 0.88324 0.88532 0.33674 1.00000
  I6 I 0.61676 0.66326 0.11468 1.00000
  I7 I 0.11676 0.11468 0.66326 1.00000
  I8 I 0.38324 0.33674 0.88532 1.00000
  I9 I 0.09166 0.83168 0.96520 1.00000
  I10 I 0.40834 0.03480 0.16832 1.00000
  I11 I 0.90834 0.16832 0.03480 1.00000
  I12 I 0.59166 0.96520 0.83168 1.00000
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