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Zr(InI2)4

Alexandria ALEX

Alex-ID: agm098043642 · Space group: P1 (#1)

Basic Information

Formula
Zr(InI2)4
Alex-ID
agm098043642
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
628.29
ų
Cell a
6.6459
Å
Cell b
10.7004
Å
Cell c
10.3490
Å
α angle
120.85
°
β angle
93.91
°
γ angle
84.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(InI2)4
Zr
1.00 · 7.7%
In
4.00 · 30.8%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-0.5770
eV/atom
Corrected total energy
-39.5293
eV
Raw total energy
-39.5293
eV

Electronic Structure

Indirect band gap
1.2385
eV
Direct band gap
1.3081
eV
DOS at Fermi level
-0.0016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_54_spg139

Decomposition

InI Zr(InI3)2

Computed at

2025-06-20 03:16:20

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: agm098043642).

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 agm098043642
data_agm098043642
_cell_length_a     6.64593
_cell_length_b     10.70038
_cell_length_c     10.34898
_cell_angle_alpha  120.85029
_cell_angle_beta   93.91198
_cell_angle_gamma  84.01588
_cell_volume       628.28979
_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 0.48495 0.91228 0.95796 1.00000
  In1 In 0.74218 0.16088 0.00387 1.00000
  In2 In 0.09622 0.47271 0.00714 1.00000
  In3 In 0.42255 0.53344 0.44921 1.00000
  In4 In 0.62828 0.96706 0.44189 1.00000
  I1 I 0.80373 0.81641 0.08725 1.00000
  I2 I 0.88099 0.43440 0.26983 1.00000
  I3 I 0.65975 0.30285 0.82182 1.00000
  I4 I 0.70493 0.79924 0.68337 1.00000
  I5 I 0.34291 0.10904 0.25434 1.00000
  I6 I 0.26824 0.75354 0.33732 1.00000
  I7 I 0.27272 0.66371 0.82435 1.00000
  I8 I 0.19254 0.07446 0.86166 1.00000
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