Navigation

HEAS Data Platform · Materials Science Database

K3PrI6

Alexandria ALEX

Alex-ID: agm005964531 · Space group: R-3 (#148)

Basic Information

Formula
K3PrI6
Alex-ID
agm005964531
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,042.80
ų
Cell a
10.1441
Å
Cell b
10.1441
Å
Cell c
10.1441
Å
α angle
91.47
°
β angle
91.47
°
γ angle
91.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3PrI6
K
6.00 · 30.0%
Pr
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.4624
eV/atom
Corrected total energy
-64.0305
eV
Raw total energy
-64.0305
eV

Electronic Structure

Indirect band gap
3.4652
eV
Direct band gap
3.4671
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

K2PrI5 KI

Computed at

2023-09-15 20:29:52

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: agm005964531).

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 agm005964531
data_agm005964531
_cell_length_a     10.14411
_cell_length_b     10.14411
_cell_length_c     10.14411
_cell_angle_alpha  91.47452
_cell_angle_beta   91.47452
_cell_angle_gamma  91.47452
_cell_volume       1042.80343
_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
  K1 K 0.08357 0.57693 0.24943 1.00000
  K2 K 0.24943 0.08357 0.57693 1.00000
  K3 K 0.42307 0.75057 0.91643 1.00000
  K4 K 0.57693 0.24943 0.08357 1.00000
  K5 K 0.75057 0.91643 0.42307 1.00000
  K6 K 0.91643 0.42307 0.75057 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  I1 I 0.06608 0.70566 0.92006 1.00000
  I2 I 0.07994 0.93392 0.29434 1.00000
  I3 I 0.20124 0.42788 0.54841 1.00000
  I4 I 0.29434 0.07994 0.93392 1.00000
  I5 I 0.42788 0.54841 0.20124 1.00000
  I6 I 0.45159 0.79876 0.57212 1.00000
  I7 I 0.54841 0.20124 0.42788 1.00000
  I8 I 0.57212 0.45159 0.79876 1.00000
  I9 I 0.70566 0.92006 0.06608 1.00000
  I10 I 0.79876 0.57212 0.45159 1.00000
  I11 I 0.92006 0.06608 0.70566 1.00000
  I12 I 0.93392 0.29434 0.07994 1.00000
Get direct link