Navigation

HEAS Data Platform · Materials Science Database

NaRe2F8

Alexandria ALEX

Alex-ID: agm005997393 · Space group: P-3m1 (#164)

Basic Information

Formula
NaRe2F8
Alex-ID
agm005997393
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
175.48
ų
Cell a
4.1658
Å
Cell b
6.9779
Å
Cell c
6.9810
Å
α angle
120.14
°
β angle
89.86
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaRe2F8
Na
1.00 · 9.1%
F
8.00 · 72.7%
Re
2.00 · 18.2%

Energy & Stability

Energy above hull
0.5169
eV/atom
Formation energy
-1.9761
eV/atom
Corrected total energy
-59.3169
eV
Raw total energy
-59.3169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
5.4208
Total magnetisation
0.9736
μB

Additional Information

Prototype ID

AB2C8_577_spg164

Decomposition

NaReF6 ReF6 Re

Computed at

2023-10-16 13:28:24.385045

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: agm005997393).

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 agm005997393
data_agm005997393
_cell_length_a     4.16583
_cell_length_b     6.97791
_cell_length_c     6.98097
_cell_angle_alpha  120.14411
_cell_angle_beta   89.86250
_cell_angle_gamma  90.17165
_cell_volume       175.48423
_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 0.00000 0.00000 0.99999 1.00000
  F1 F 0.25185 0.66691 0.33322 1.00000
  F2 F 0.74815 0.33309 0.66676 1.00000
  F3 F 0.74815 0.82339 0.17379 1.00000
  F4 F 0.25075 0.17405 0.35048 1.00000
  F5 F 0.25051 0.64945 0.82325 1.00000
  F6 F 0.25185 0.17662 0.82620 1.00000
  F7 F 0.74925 0.82594 0.64950 1.00000
  F8 F 0.74949 0.35055 0.17675 1.00000
  Re1 Re 0.24826 0.33298 0.66684 1.00000
  Re2 Re 0.75174 0.66702 0.33314 1.00000
Get direct link