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Zr(HI3)2

Alexandria ALEX

Alex-ID: agm005685591 · Space group: C2/c (#15)

Basic Information

Formula
Zr(HI3)2
Alex-ID
agm005685591
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
775.36
ų
Cell a
7.1114
Å
Cell b
10.5010
Å
Cell c
10.5010
Å
α angle
81.92
°
β angle
87.77
°
γ angle
87.77
°

Composition

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

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.5158
eV/atom
Corrected total energy
-57.9403
eV
Raw total energy
-57.9403
eV

Electronic Structure

Indirect band gap
2.0002
eV
Direct band gap
2.0002
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1189_spg15

Decomposition

H6I ZrI4 I

Computed at

2023-07-07 08:59:36.488579

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: agm005685591).

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 agm005685591
data_agm005685591
_cell_length_a     7.11140
_cell_length_b     10.50102
_cell_length_c     10.50103
_cell_angle_alpha  81.91745
_cell_angle_beta   87.76988
_cell_angle_gamma  87.76988
_cell_volume       775.36336
_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
  Zr1 Zr 0.25000 0.09947 0.90053 1.00000
  Zr2 Zr 0.75000 0.90053 0.09947 1.00000
  H1 H 0.04329 0.61603 0.66091 1.00000
  H2 H 0.45671 0.33909 0.38397 1.00000
  H3 H 0.95671 0.38397 0.33909 1.00000
  H4 H 0.54329 0.66091 0.61603 1.00000
  I1 I 0.35399 0.72920 0.54491 1.00000
  I2 I 0.14601 0.45509 0.27080 1.00000
  I3 I 0.64601 0.27080 0.45509 1.00000
  I4 I 0.85399 0.54491 0.72920 1.00000
  I5 I 0.88510 0.88365 0.34156 1.00000
  I6 I 0.61490 0.65844 0.11635 1.00000
  I7 I 0.11490 0.11635 0.65844 1.00000
  I8 I 0.38510 0.34156 0.88365 1.00000
  I9 I 0.09182 0.82987 0.96463 1.00000
  I10 I 0.40818 0.03537 0.17013 1.00000
  I11 I 0.90818 0.17013 0.03537 1.00000
  I12 I 0.59182 0.96463 0.82987 1.00000
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