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NaVCrF6

Alexandria ALEX

Alex-ID: agm018895967 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
NaVCrF6
Alex-ID
agm018895967
Elements
4
Sites
27
Space group
P321 (#150)
Crystal system
trigonal
Volume
357.03
ų
Cell a
9.1943
Å
Cell b
9.1943
Å
Cell c
4.8767
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaVCrF6
Na
3.00 · 11.1%
V
3.00 · 11.1%
Cr
3.00 · 11.1%
F
18.00 · 66.7%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-3.0434
eV/atom
Corrected total energy
-167.9253
eV
Raw total energy
-156.8403
eV

Electronic Structure

Indirect band gap
1.0310
eV
Direct band gap
1.0364
eV
DOS at Fermi level
-0.1167
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

ABCD6_33_spg150

Decomposition

NaVF4 CrF2

Computed at

2025-01-22 11:51:10

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: agm018895967).

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 agm018895967
data_agm018895967
_cell_length_a     9.19433
_cell_length_b     9.19433
_cell_length_c     4.87675
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       357.02707
_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 0.35794 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.35794 0.00000 1.00000
  Na3 Na 0.64206 0.64206 0.00000 1.00000
  V1 V 0.33333 0.66667 0.49511 1.00000
  V2 V 0.66667 0.33333 0.50489 1.00000
  V3 V 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.68971 0.00000 0.50000 1.00000
  Cr2 Cr 0.31029 0.31029 0.50000 1.00000
  Cr3 Cr 0.00000 0.68971 0.50000 1.00000
  F1 F 0.77827 0.21152 0.29424 1.00000
  F2 F 0.78848 0.56675 0.29424 1.00000
  F3 F 0.43325 0.22173 0.29424 1.00000
  F4 F 0.56675 0.78848 0.70576 1.00000
  F5 F 0.22173 0.43325 0.70576 1.00000
  F6 F 0.21152 0.77827 0.70576 1.00000
  F7 F 0.41188 0.51889 0.27935 1.00000
  F8 F 0.48111 0.89299 0.27935 1.00000
  F9 F 0.10701 0.58812 0.27935 1.00000
  F10 F 0.88367 0.09978 0.74831 1.00000
  F11 F 0.90022 0.78389 0.74831 1.00000
  F12 F 0.21611 0.11633 0.74831 1.00000
  F13 F 0.78389 0.90022 0.25169 1.00000
  F14 F 0.11633 0.21611 0.25169 1.00000
  F15 F 0.09978 0.88367 0.25169 1.00000
  F16 F 0.51889 0.41188 0.72065 1.00000
  F17 F 0.58812 0.10701 0.72065 1.00000
  F18 F 0.89299 0.48111 0.72065 1.00000
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