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Na4PrF8

Alexandria ALEX

Alex-ID: agm097568535 · Space group: C2/m (#12)

Basic Information

Formula
Na4PrF8
Alex-ID
agm097568535
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.87
ų
Cell a
6.5687
Å
Cell b
6.5687
Å
Cell c
6.1922
Å
α angle
70.30
°
β angle
109.70
°
γ angle
111.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4PrF8
Na
4.00 · 30.8%
Pr
1.00 · 7.7%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-3.1615
eV/atom
Corrected total energy
-62.5237
eV
Raw total energy
-62.5237
eV

Electronic Structure

Indirect band gap
1.3306
eV
Direct band gap
1.3363
eV
DOS at Fermi level
-0.0022
Total magnetisation
1.2945
μB

Additional Information

Prototype ID

AB4C8_513_spg12

Decomposition

NaF3 NaPrF4 NaF

Computed at

2025-06-21 14:19:41

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: agm097568535).

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 agm097568535
data_agm097568535
_cell_length_a     6.56868
_cell_length_b     6.56868
_cell_length_c     6.19225
_cell_angle_alpha  70.29660
_cell_angle_beta   109.70340
_cell_angle_gamma  111.57759
_cell_volume       226.87039
_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
  Na1 Na 0.15066 0.15066 0.00000 1.00000
  Na2 Na 0.20608 0.63948 0.11044 1.00000
  Na3 Na 0.69485 0.69485 0.00000 1.00000
  Na4 Na 0.63948 0.20608 0.88956 1.00000
  Pr1 Pr 0.92280 0.92280 0.50000 1.00000
  F1 F 0.80530 0.04035 0.74369 1.00000
  F2 F 0.84096 0.58644 0.78144 1.00000
  F3 F 0.32918 0.51631 0.86572 1.00000
  F4 F 0.25917 0.00460 0.78150 1.00000
  F5 F 0.58644 0.84096 0.21856 1.00000
  F6 F 0.51631 0.32918 0.13428 1.00000
  F7 F 0.00460 0.25917 0.21850 1.00000
  F8 F 0.04035 0.80530 0.25631 1.00000
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