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NaZnInI4

Alexandria ALEX

Alex-ID: agm005055232 · Space group: P2_1/m (#11)

Basic Information

Formula
NaZnInI4
Alex-ID
agm005055232
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
555.31
ų
Cell a
7.6989
Å
Cell b
8.1989
Å
Cell c
9.1989
Å
α angle
90.00
°
β angle
106.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZnInI4
Na
2.00 · 14.3%
Zn
2.00 · 14.3%
In
2.00 · 14.3%
I
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.7164
eV/atom
Corrected total energy
-33.1651
eV
Raw total energy
-33.1651
eV

Electronic Structure

Indirect band gap
2.3885
eV
Direct band gap
2.7049
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

ZnI2 NaI InI

Computed at

2022-07-15 15:45:54.652872

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: agm005055232).

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 agm005055232
data_agm005055232
_cell_length_a     7.69887
_cell_length_b     8.19891
_cell_length_c     9.19890
_cell_angle_alpha  90.00000
_cell_angle_beta   106.98962
_cell_angle_gamma  90.00000
_cell_volume       555.31474
_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 0.76309 0.75000 0.43850 1.00000
  Na2 Na 0.23691 0.25000 0.56150 1.00000
  Zn1 Zn 0.23513 0.75000 0.31449 1.00000
  Zn2 Zn 0.76487 0.25000 0.68551 1.00000
  In1 In 0.77396 0.75000 0.94197 1.00000
  In2 In 0.22604 0.25000 0.05803 1.00000
  I1 I 0.99513 0.50038 0.73639 1.00000
  I2 I 0.00487 0.00038 0.26361 1.00000
  I3 I 0.00487 0.49962 0.26361 1.00000
  I4 I 0.99513 0.99962 0.73639 1.00000
  I5 I 0.43148 0.75000 0.12477 1.00000
  I6 I 0.56852 0.25000 0.87523 1.00000
  I7 I 0.44348 0.75000 0.59663 1.00000
  I8 I 0.55652 0.25000 0.40337 1.00000
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