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ZrInI5

Alexandria ALEX

Alex-ID: agm005755578 · Space group: C2/c (#15)

Basic Information

Formula
ZrInI5
Alex-ID
agm005755578
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
749.99
ų
Cell a
9.6137
Å
Cell b
9.6137
Å
Cell c
11.0452
Å
α angle
70.38
°
β angle
70.38
°
γ angle
52.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrInI5
Zr
2.00 · 14.3%
In
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.7442
eV/atom
Corrected total energy
-48.5554
eV
Raw total energy
-48.5554
eV

Electronic Structure

Indirect band gap
1.2507
eV
Direct band gap
1.2811
eV
DOS at Fermi level
-0.0030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_414_spg15

Decomposition

ZrI4 Zr(InI3)2

Computed at

2023-07-15 12:10:32.647958

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: agm005755578).

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 agm005755578
data_agm005755578
_cell_length_a     9.61365
_cell_length_b     9.61365
_cell_length_c     11.04518
_cell_angle_alpha  70.37712
_cell_angle_beta   70.37712
_cell_angle_gamma  52.39944
_cell_volume       749.99408
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  In1 In 0.41833 0.58167 0.75000 1.00000
  In2 In 0.58167 0.41833 0.25000 1.00000
  I1 I 0.34817 0.90395 0.86439 1.00000
  I2 I 0.34854 0.90197 0.48840 1.00000
  I3 I 0.90395 0.34817 0.36439 1.00000
  I4 I 0.86775 0.13225 0.75000 1.00000
  I5 I 0.09803 0.65146 0.01160 1.00000
  I6 I 0.90197 0.34854 0.98840 1.00000
  I7 I 0.13225 0.86775 0.25000 1.00000
  I8 I 0.09605 0.65183 0.63561 1.00000
  I9 I 0.65146 0.09803 0.51160 1.00000
  I10 I 0.65183 0.09605 0.13561 1.00000
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