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ZrI4

Alexandria ALEX

Alex-ID: agm002247263 · Space group: P2/c (#13)

Basic Information

Formula
ZrI4
Alex-ID
agm002247263
Elements
2
Sites
10
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
487.90
ų
Cell a
7.2357
Å
Cell b
7.8274
Å
Cell c
9.0893
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrI4
I
8.00 · 80.0%
Zr
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9027
eV/atom
Corrected total energy
-38.5244
eV
Raw total energy
-38.5244
eV

Electronic Structure

Indirect band gap
1.9520
eV
Direct band gap
2.0456
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_12_spg13

Decomposition

ZrI4

Computed at

2018-07-14 08:33:56

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: agm002247263).

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 agm002247263
data_agm002247263
_cell_length_a     7.23571
_cell_length_b     7.82742
_cell_length_c     9.08931
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.60063
_cell_volume       487.90039
_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
  I1 I 0.02637 0.75574 0.34566 1.00000
  I2 I 0.49615 0.21653 0.89719 1.00000
  I3 I 0.50385 0.78347 0.10281 1.00000
  I4 I 0.97363 0.24426 0.65434 1.00000
  I5 I 0.00385 0.78347 0.89719 1.00000
  I6 I 0.52637 0.75574 0.65434 1.00000
  I7 I 0.47363 0.24426 0.34566 1.00000
  I8 I 0.99615 0.21653 0.10281 1.00000
  Zr1 Zr 0.75000 0.00000 0.84968 1.00000
  Zr2 Zr 0.25000 0.00000 0.15032 1.00000
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