Navigation

HEAS Data Platform · Materials Science Database

KPm2Cl2F5

Alexandria ALEX

Alex-ID: agm005135385 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
KPm2Cl2F5
Alex-ID
agm005135385
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
352.80
ų
Cell a
3.5687
Å
Cell b
9.9428
Å
Cell c
9.9428
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPm2Cl2F5
K
2.00 · 10.0%
Pm
4.00 · 20.0%
Cl
4.00 · 20.0%
F
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1949
eV/atom
Formation energy
-3.6106
eV/atom
Corrected total energy
-112.6397
eV
Raw total energy
-112.6397
eV

Electronic Structure

Indirect band gap
3.6040
eV
Direct band gap
3.6040
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

K2PmCl5 KCl PmF3

Computed at

2022-07-14 19:15:14.587647

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: agm005135385).

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 agm005135385
data_agm005135385
_cell_length_a     3.56872
_cell_length_b     9.94281
_cell_length_c     9.94281
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.80261
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.13096 0.63096 1.00000
  Pm2 Pm 0.00000 0.86904 0.36904 1.00000
  Pm3 Pm 0.00000 0.63096 0.86904 1.00000
  Pm4 Pm 0.00000 0.36904 0.13096 1.00000
  Cl1 Cl 0.00000 0.66475 0.16475 1.00000
  Cl2 Cl 0.00000 0.33525 0.83525 1.00000
  Cl3 Cl 0.00000 0.16475 0.33525 1.00000
  Cl4 Cl 0.00000 0.83525 0.66475 1.00000
  F1 F 0.50000 0.22571 0.07856 1.00000
  F2 F 0.50000 0.77429 0.92144 1.00000
  F3 F 0.50000 0.07856 0.77429 1.00000
  F4 F 0.50000 0.72571 0.42144 1.00000
  F5 F 0.50000 0.92144 0.22571 1.00000
  F6 F 0.50000 0.27429 0.57856 1.00000
  F7 F 0.50000 0.57856 0.72571 1.00000
  F8 F 0.50000 0.42144 0.27429 1.00000
  F9 F 0.50000 0.50000 0.00000 1.00000
  F10 F 0.50000 0.00000 0.50000 1.00000
Get direct link