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HI2

Alexandria ALEX

Alex-ID: agm005541014 · Space group: C2/m (#12)

Basic Information

Formula
HI2
Alex-ID
agm005541014
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.84
ų
Cell a
5.5961
Å
Cell b
7.7001
Å
Cell c
7.7656
Å
α angle
83.20
°
β angle
68.90
°
γ angle
70.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HI2
H
2.00 · 33.3%
I
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.0153
eV/atom
Corrected total energy
-12.7717
eV
Raw total energy
-12.7717
eV

Electronic Structure

Indirect band gap
0.3542
eV
Direct band gap
1.0071
eV
DOS at Fermi level
-0.1258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3441_spg12

Decomposition

H6I I

Computed at

2023-05-28 11:42:47.130925

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: agm005541014).

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 agm005541014
data_agm005541014
_cell_length_a     5.59607
_cell_length_b     7.70007
_cell_length_c     7.76559
_cell_angle_alpha  83.20248
_cell_angle_beta   68.90354
_cell_angle_gamma  70.25536
_cell_volume       293.83604
_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
  H1 H 0.93322 0.99926 0.99997 1.00000
  H2 H 0.06679 0.00075 0.00000 1.00000
  I1 I 0.27758 0.00182 0.44310 1.00000
  I2 I 0.72244 0.99816 0.55690 1.00000
  I3 I 0.27618 0.44310 0.00040 1.00000
  I4 I 0.72379 0.55690 0.99967 1.00000
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