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HEAS Data Platform · Materials Science Database

K3PmF6

Alexandria ALEX

Alex-ID: agm005993250 · Space group: Pnnm (#58)

Basic Information

Formula
K3PmF6
Alex-ID
agm005993250
Elements
3
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
347.89
ų
Cell a
4.0330
Å
Cell b
8.3959
Å
Cell c
10.2742
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3PmF6
K
6.00 · 30.0%
Pm
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-3.5274
eV/atom
Corrected total energy
-103.7097
eV
Raw total energy
-103.7097
eV

Electronic Structure

Indirect band gap
6.2569
eV
Direct band gap
6.5007
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_295_spg58

Decomposition

K2PmF5 KF

Computed at

2023-10-11 11:41:48

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: agm005993250).

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 agm005993250
data_agm005993250
_cell_length_a     4.03295
_cell_length_b     8.39589
_cell_length_c     10.27419
_cell_angle_alpha  90.00201
_cell_angle_beta   90.00040
_cell_angle_gamma  89.99969
_cell_volume       347.88655
_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 0.50000 0.77856 0.75269 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.22144 0.24731 1.00000
  K4 K 0.99999 0.72141 0.25259 1.00000
  K5 K 0.00000 0.00000 0.50000 1.00000
  K6 K 0.00001 0.27859 0.74741 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  F1 F 0.50000 0.11265 0.91398 1.00000
  F2 F 0.50000 0.22095 0.53933 1.00000
  F3 F 0.49999 0.52898 0.26940 1.00000
  F4 F 0.50001 0.47102 0.73060 1.00000
  F5 F 0.50000 0.77905 0.46067 1.00000
  F6 F 0.50000 0.88735 0.08602 1.00000
  F7 F 1.00000 0.38740 0.41398 1.00000
  F8 F 1.00000 0.27910 0.03932 1.00000
  F9 F 1.00000 0.97099 0.76937 1.00000
  F10 F 0.00000 0.02901 0.23063 1.00000
  F11 F 0.00000 0.72090 0.96068 1.00000
  F12 F 0.00000 0.61260 0.58602 1.00000
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