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ZnAgI3

Alexandria ALEX

Alex-ID: agm070973085 · Space group: P4_332 (#212)

Basic Information

Formula
ZnAgI3
Alex-ID
agm070973085
Elements
3
Sites
20
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,045.33
ų
Cell a
10.1489
Å
Cell b
10.1489
Å
Cell c
10.1489
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnAgI3
Zn
4.00 · 20.0%
Ag
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1420
eV/atom
Formation energy
-0.3178
eV/atom
Corrected total energy
-41.4746
eV
Raw total energy
-41.4746
eV

Electronic Structure

Indirect band gap
1.0819
eV
Direct band gap
1.4982
eV
DOS at Fermi level
-0.0336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4797_spg198

Decomposition

AgI ZnI2

Computed at

2024-08-07 08:48:32.883035

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: agm070973085).

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 agm070973085
data_agm070973085
_cell_length_a     10.14888
_cell_length_b     10.14888
_cell_length_c     10.14888
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1045.33351
_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
  Zn1 Zn 0.62500 0.62500 0.62500 1.00000
  Zn2 Zn 0.87500 0.37500 0.12500 1.00000
  Zn3 Zn 0.37500 0.12500 0.87500 1.00000
  Zn4 Zn 0.12500 0.87500 0.37500 1.00000
  Ag1 Ag 0.12500 0.12500 0.12500 1.00000
  Ag2 Ag 0.37500 0.87500 0.62500 1.00000
  Ag3 Ag 0.87500 0.62500 0.37500 1.00000
  Ag4 Ag 0.62500 0.37500 0.87500 1.00000
  I1 I 0.12500 0.69905 0.55095 1.00000
  I2 I 0.37500 0.30095 0.05095 1.00000
  I3 I 0.87500 0.19905 0.94905 1.00000
  I4 I 0.62500 0.80095 0.44905 1.00000
  I5 I 0.55095 0.12500 0.69905 1.00000
  I6 I 0.05095 0.37500 0.30095 1.00000
  I7 I 0.94905 0.87500 0.19905 1.00000
  I8 I 0.44905 0.62500 0.80095 1.00000
  I9 I 0.69905 0.55095 0.12500 1.00000
  I10 I 0.30095 0.05095 0.37500 1.00000
  I11 I 0.19905 0.94905 0.87500 1.00000
  I12 I 0.80095 0.44905 0.62500 1.00000
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