Navigation

HEAS Data Platform · Materials Science Database

PrNF5

Alexandria ALEX

Alex-ID: agm005758672 · Space group: Imma (#74)

Basic Information

Formula
PrNF5
Alex-ID
agm005758672
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
217.51
ų
Cell a
6.2193
Å
Cell b
7.2642
Å
Cell c
7.2642
Å
α angle
107.77
°
β angle
115.04
°
γ angle
115.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNF5
Pr
2.00 · 14.3%
N
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.5923
eV/atom
Formation energy
-2.2936
eV/atom
Corrected total energy
-71.7883
eV
Raw total energy
-71.7883
eV

Electronic Structure

Indirect band gap
1.4068
eV
Direct band gap
1.5042
eV
DOS at Fermi level
-0.0001
Total magnetisation
2.0586
μB

Additional Information

Prototype ID

ABC5_1114_spg74

Decomposition

NF3 N2 PrF3

Computed at

2023-07-14 19:22:45.581253

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: agm005758672).

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 agm005758672
data_agm005758672
_cell_length_a     6.21933
_cell_length_b     7.26419
_cell_length_c     7.26419
_cell_angle_alpha  107.76955
_cell_angle_beta   115.03938
_cell_angle_gamma  115.03938
_cell_volume       217.50844
_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
  Pr1 Pr 0.75000 0.35036 0.64964 1.00000
  Pr2 Pr 0.25000 0.64964 0.35036 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  F1 F 0.79426 0.50617 0.00353 1.00000
  F2 F 0.79026 0.29720 0.29347 1.00000
  F3 F 0.29426 0.00353 0.50617 1.00000
  F4 F 0.75000 0.07684 0.92316 1.00000
  F5 F 0.70974 0.70653 0.70280 1.00000
  F6 F 0.29026 0.29347 0.29720 1.00000
  F7 F 0.25000 0.92316 0.07684 1.00000
  F8 F 0.70574 0.99647 0.49383 1.00000
  F9 F 0.20974 0.70280 0.70653 1.00000
  F10 F 0.20574 0.49383 0.99647 1.00000
Get direct link