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NaZrI5

Alexandria ALEX

Alex-ID: agm005755215 · Space group: C2/c (#15)

Basic Information

Formula
NaZrI5
Alex-ID
agm005755215
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
670.51
ų
Cell a
8.0771
Å
Cell b
8.0771
Å
Cell c
11.6154
Å
α angle
109.12
°
β angle
109.12
°
γ angle
90.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZrI5
Na
2.00 · 14.3%
Zr
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0846
eV/atom
Formation energy
-0.9217
eV/atom
Corrected total energy
-48.1395
eV
Raw total energy
-48.1395
eV

Electronic Structure

Indirect band gap
1.3770
eV
Direct band gap
1.4556
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_419_spg15

Decomposition

Na2ZrI6 ZrI4

Computed at

2023-07-14 14:41:49.099228

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: agm005755215).

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 agm005755215
data_agm005755215
_cell_length_a     8.07708
_cell_length_b     8.07708
_cell_length_c     11.61537
_cell_angle_alpha  109.11585
_cell_angle_beta   109.11585
_cell_angle_gamma  90.65507
_cell_volume       670.50751
_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
  Na1 Na 0.94147 0.55853 0.25000 1.00000
  Na2 Na 0.05853 0.44147 0.75000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  I1 I 0.82751 0.87016 0.13672 1.00000
  I2 I 0.74308 0.25075 0.47494 1.00000
  I3 I 0.37016 0.32751 0.63672 1.00000
  I4 I 0.22826 0.27174 0.25000 1.00000
  I5 I 0.24925 0.75692 0.02506 1.00000
  I6 I 0.75075 0.24308 0.97494 1.00000
  I7 I 0.77174 0.72826 0.75000 1.00000
  I8 I 0.62984 0.67249 0.36328 1.00000
  I9 I 0.25692 0.74925 0.52506 1.00000
  I10 I 0.17249 0.12984 0.86328 1.00000
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