Navigation

HEAS Data Platform · Materials Science Database

Na2CaPrF8

Alexandria ALEX

Alex-ID: agm002271129 · Space group: I-4m2 (#119)

Basic Information

Formula
Na2CaPrF8
Alex-ID
agm002271129
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
175.87
ų
Cell a
5.5961
Å
Cell b
5.5930
Å
Cell c
6.8732
Å
α angle
114.02
°
β angle
114.04
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CaPrF8
Pr
1.00 · 8.3%
Na
2.00 · 16.7%
Ca
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-3.5367
eV/atom
Corrected total energy
-63.2294
eV
Raw total energy
-63.2294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
11.6001
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

NaPrF4 NaF3 NaF CaF2

Computed at

2018-11-03 09:02:32

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: agm002271129).

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 agm002271129
data_agm002271129
_cell_length_a     5.59608
_cell_length_b     5.59299
_cell_length_c     6.87317
_cell_angle_alpha  114.02472
_cell_angle_beta   114.03922
_cell_angle_gamma  89.98262
_cell_volume       175.87450
_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 0.75002 0.24999 0.49999 1.00000
  Na1 Na 0.25001 0.75004 0.50003 1.00000
  Na2 Na 0.50001 0.49997 0.99996 1.00000
  Ca1 Ca 0.99999 0.00003 0.00001 1.00000
  F1 F 0.63598 0.12392 0.75024 1.00000
  F2 F 0.11421 0.12368 0.75030 1.00000
  F3 F 0.87640 0.88581 0.24975 1.00000
  F4 F 0.37338 0.36397 0.24979 1.00000
  F5 F 0.11432 0.62641 0.75027 1.00000
  F6 F 0.87601 0.36403 0.24972 1.00000
  F7 F 0.63609 0.62662 0.75025 1.00000
  F8 F 0.37364 0.88564 0.24968 1.00000
Get direct link