Navigation

HEAS Data Platform · Materials Science Database

Na3BeF6

Alexandria ALEX

Alex-ID: agm003568616 · Space group: P2_1/c (#14)

Basic Information

Formula
Na3BeF6
Alex-ID
agm003568616
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
232.53
ų
Cell a
5.4141
Å
Cell b
5.6321
Å
Cell c
7.6260
Å
α angle
90.00
°
β angle
89.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3BeF6
Na
6.00 · 30.0%
Be
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1458
eV/atom
Formation energy
-2.8010
eV/atom
Corrected total energy
-88.4328
eV
Raw total energy
-88.4328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
20.4719
Total magnetisation
2.1033
μB

Additional Information

Prototype ID

AB3C6_77_spg128

Decomposition

NaF3 Na2BeF4 NaF

Computed at

2022-03-28 01:17:23.437578

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: agm003568616).

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 agm003568616
data_agm003568616
_cell_length_a     5.41408
_cell_length_b     5.63207
_cell_length_c     7.62597
_cell_angle_alpha  90.00000
_cell_angle_beta   89.72590
_cell_angle_gamma  90.00000
_cell_volume       232.53223
_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 0.51746 0.94162 0.75215 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.48254 0.05838 0.24785 1.00000
  Na4 Na 0.01746 0.55838 0.25215 1.00000
  Na5 Na 0.00000 0.00000 0.50000 1.00000
  Na6 Na 0.98254 0.44162 0.74785 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Be2 Be 0.00000 0.00000 0.00000 1.00000
  F1 F 0.73730 0.17598 0.95164 1.00000
  F2 F 0.66512 0.23966 0.56515 1.00000
  F3 F 0.60627 0.45928 0.28809 1.00000
  F4 F 0.39373 0.54072 0.71191 1.00000
  F5 F 0.33488 0.76034 0.43485 1.00000
  F6 F 0.26270 0.82402 0.04836 1.00000
  F7 F 0.23730 0.32402 0.45164 1.00000
  F8 F 0.16512 0.26034 0.06515 1.00000
  F9 F 0.10627 0.04072 0.78809 1.00000
  F10 F 0.89373 0.95928 0.21191 1.00000
  F11 F 0.83488 0.73966 0.93485 1.00000
  F12 F 0.76270 0.67598 0.54836 1.00000
Get direct link