Navigation

HEAS Data Platform · Materials Science Database

PmF5

Alexandria ALEX

Alex-ID: agm005545641 · Space group: C2/m (#12)

Basic Information

Formula
PmF5
Alex-ID
agm005545641
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
78.51
ų
Cell a
4.2021
Å
Cell b
5.9758
Å
Cell c
4.6587
Å
α angle
48.98
°
β angle
63.19
°
γ angle
69.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmF5
Pm
1.00 · 16.7%
F
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-2.9087
eV/atom
Corrected total energy
-29.3059
eV
Raw total energy
-29.3059
eV

Electronic Structure

Indirect band gap
0.5999
eV
Direct band gap
0.6726
eV
DOS at Fermi level
-0.0857
Total magnetisation
2.0308
μB

Additional Information

Prototype ID

AB5_210_spg12

Decomposition

PmF3 F2

Computed at

2023-05-29 20:26:03.332672

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: agm005545641).

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 agm005545641
data_agm005545641
_cell_length_a     4.20207
_cell_length_b     5.97579
_cell_length_c     4.65875
_cell_angle_alpha  48.98104
_cell_angle_beta   63.19303
_cell_angle_gamma  69.41534
_cell_volume       78.50916
_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
  Pm1 Pm 0.02779 0.00000 0.94442 1.00000
  F1 F 0.33304 0.84543 0.48848 1.00000
  F2 F 0.72255 0.15456 0.40034 1.00000
  F3 F 0.64968 0.76832 0.93232 1.00000
  F4 F 0.02780 0.49996 0.44444 1.00000
  F5 F 0.40581 0.23172 0.95666 1.00000
Get direct link