Navigation

HEAS Data Platform · Materials Science Database

CsPrZnI6

Alexandria ALEX

Alex-ID: agm005099620 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsPrZnI6
Alex-ID
agm005099620
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
464.48
ų
Cell a
7.8579
Å
Cell b
7.8580
Å
Cell c
8.6896
Å
α angle
90.02
°
β angle
89.98
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPrZnI6
Cs
1.00 · 11.1%
Pr
1.00 · 11.1%
Zn
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
-1.1120
eV/atom
Corrected total energy
-26.2275
eV
Raw total energy
-26.2275
eV

Electronic Structure

Indirect band gap
2.2080
eV
Direct band gap
2.2168
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cs2ZnI4 CsPr2I7 ZnI2

Computed at

2022-12-18 22:54:11.577648

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: agm005099620).

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 agm005099620
data_agm005099620
_cell_length_a     7.85794
_cell_length_b     7.85798
_cell_length_c     8.68956
_cell_angle_alpha  90.01777
_cell_angle_beta   89.98284
_cell_angle_gamma  59.95974
_cell_volume       464.48476
_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
  Cs1 Cs 0.99995 0.99998 0.99999 1.00000
  Pr1 Pr 0.66651 0.66654 0.49999 1.00000
  Zn1 Zn 0.33333 0.33336 0.49999 1.00000
  I1 I 0.02446 0.35861 0.30064 1.00000
  I2 I 0.35858 0.02450 0.69934 1.00000
  I3 I 0.61695 0.35866 0.69922 1.00000
  I4 I 0.02429 0.61711 0.69897 1.00000
  I5 I 0.35862 0.61698 0.30076 1.00000
  I6 I 0.61707 0.02432 0.30102 1.00000
Get direct link