Navigation

HEAS Data Platform · Materials Science Database

NaCaVF6

Alexandria ALEX

Alex-ID: agm005088024 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
NaCaVF6
Alex-ID
agm005088024
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
261.11
ų
Cell a
5.0707
Å
Cell b
5.0707
Å
Cell c
10.1550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCaVF6
Na
2.00 · 11.1%
Ca
2.00 · 11.1%
V
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-3.5373
eV/atom
Corrected total energy
-105.5966
eV
Raw total energy
-102.2326
eV

Electronic Structure

Indirect band gap
2.4361
eV
Direct band gap
2.4363
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

CaVF5 Na3VF6 CaF2

Computed at

2022-08-07 06:58:56.396475

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: agm005088024).

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 agm005088024
data_agm005088024
_cell_length_a     5.07074
_cell_length_b     5.07074
_cell_length_c     10.15500
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.10971
_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 0.50000 0.50000 0.50024 1.00000
  Na2 Na 0.00000 0.00000 0.00024 1.00000
  Ca1 Ca 0.50000 0.50000 0.16768 1.00000
  Ca2 Ca 0.00000 0.00000 0.66768 1.00000
  V1 V 0.50000 0.50000 0.83334 1.00000
  V2 V 0.00000 0.00000 0.33334 1.00000
  F1 F 0.18288 0.81712 0.48171 1.00000
  F2 F 0.81712 0.18288 0.48171 1.00000
  F3 F 0.31712 0.31712 0.98171 1.00000
  F4 F 0.68288 0.68288 0.98171 1.00000
  F5 F 0.18729 0.81271 0.18789 1.00000
  F6 F 0.81271 0.18729 0.18789 1.00000
  F7 F 0.31271 0.31271 0.68789 1.00000
  F8 F 0.68729 0.68729 0.68789 1.00000
  F9 F 0.77486 0.22514 0.82977 1.00000
  F10 F 0.22514 0.77486 0.82977 1.00000
  F11 F 0.72514 0.72514 0.32977 1.00000
  F12 F 0.27486 0.27486 0.32977 1.00000
Get direct link