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K3Pr5Cl18

Alexandria ALEX

Alex-ID: agm008196992 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
K3Pr5Cl18
Alex-ID
agm008196992
Elements
3
Sites
26
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
703.84
ų
Cell a
7.9949
Å
Cell b
7.9949
Å
Cell c
12.7149
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Pr5Cl18
K
3.00 · 11.5%
Pr
5.00 · 19.2%
Cl
18.00 · 69.2%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-2.6286
eV/atom
Corrected total energy
-118.1390
eV
Raw total energy
-118.1390
eV

Electronic Structure

Indirect band gap
4.2016
eV
Direct band gap
4.2280
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B5C18_3_spg174

Decomposition

KPr2Cl7 K2PrCl5

Computed at

2025-02-06 23:53:47

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: agm008196992).

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 agm008196992
data_agm008196992
_cell_length_a     7.99495
_cell_length_b     7.99495
_cell_length_c     12.71486
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       703.83930
_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 0.66667 0.33333 0.00000 1.00000
  K2 K 0.33333 0.66667 0.77630 1.00000
  K3 K 0.33333 0.66667 0.22370 1.00000
  Pr1 Pr 0.66667 0.33333 0.33566 1.00000
  Pr2 Pr 0.66667 0.33333 0.66434 1.00000
  Pr3 Pr 0.00000 0.00000 0.83474 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Pr5 Pr 0.00000 0.00000 0.16526 1.00000
  Cl1 Cl 0.64227 0.57188 0.50000 1.00000
  Cl2 Cl 0.66419 0.59179 0.81780 1.00000
  Cl3 Cl 0.66419 0.59179 0.18220 1.00000
  Cl4 Cl 0.42812 0.07040 0.50000 1.00000
  Cl5 Cl 0.40821 0.07240 0.81780 1.00000
  Cl6 Cl 0.40821 0.07240 0.18220 1.00000
  Cl7 Cl 0.73037 0.96678 0.34054 1.00000
  Cl8 Cl 0.73037 0.96678 0.65946 1.00000
  Cl9 Cl 0.72938 0.94451 0.00000 1.00000
  Cl10 Cl 0.92960 0.35773 0.50000 1.00000
  Cl11 Cl 0.92760 0.33581 0.81780 1.00000
  Cl12 Cl 0.92760 0.33581 0.18220 1.00000
  Cl13 Cl 0.23641 0.26963 0.34054 1.00000
  Cl14 Cl 0.23641 0.26963 0.65946 1.00000
  Cl15 Cl 0.21513 0.27062 0.00000 1.00000
  Cl16 Cl 0.03322 0.76359 0.34054 1.00000
  Cl17 Cl 0.03322 0.76359 0.65946 1.00000
  Cl18 Cl 0.05549 0.78487 0.00000 1.00000
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