Navigation

HEAS Data Platform · Materials Science Database

NaVCrAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010349697 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NaVCrAs2(O4F)2
Alex-ID
agm010349697
Elements
6
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
394.52
ų
Cell a
5.5534
Å
Cell b
7.4516
Å
Cell c
10.5034
Å
α angle
106.39
°
β angle
94.06
°
γ angle
106.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaVCrAs2(O4F)2
Na
2.00 · 6.7%
V
2.00 · 6.7%
Cr
2.00 · 6.7%
As
4.00 · 13.3%
O
16.00 · 53.3%
F
4.00 · 13.3%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-2.1949
eV/atom
Corrected total energy
-209.5803
eV
Raw total energy
-190.9536
eV

Electronic Structure

Indirect band gap
1.1962
eV
Direct band gap
1.2401
eV
DOS at Fermi level
-0.0027
Total magnetisation
2.0225
μB

Additional Information

Prototype ID

ABCD2E2F8_10_spg2

Decomposition

CrAsO4 VCrAsO6 VAs2O7 Na2VF6 NaCrAsO4F

Computed at

2024-11-13 06:00:05.825707

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: agm010349697).

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 agm010349697
data_agm010349697
_cell_length_a     5.55341
_cell_length_b     7.45158
_cell_length_c     10.50337
_cell_angle_alpha  106.39179
_cell_angle_beta   94.05880
_cell_angle_gamma  106.44749
_cell_volume       394.51890
_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 0.00013 0.11746 0.33307 1.00000
  Na2 Na 0.99987 0.88254 0.66693 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  As1 As 0.54078 0.08869 0.84635 1.00000
  As2 As 0.02782 0.58038 0.33983 1.00000
  As3 As 0.97218 0.41962 0.66017 1.00000
  As4 As 0.45922 0.91131 0.15365 1.00000
  O1 O 0.76281 0.96980 0.83798 1.00000
  O2 O 0.24623 0.45702 0.33976 1.00000
  O3 O 0.65403 0.32875 0.95163 1.00000
  O4 O 0.44587 0.07924 0.68074 1.00000
  O5 O 0.14544 0.82560 0.44736 1.00000
  O6 O 0.94919 0.60287 0.18466 1.00000
  O7 O 0.26058 0.96088 0.88142 1.00000
  O8 O 0.75955 0.45172 0.38471 1.00000
  O9 O 0.24045 0.54828 0.61529 1.00000
  O10 O 0.73942 0.03912 0.11858 1.00000
  O11 O 0.05081 0.39713 0.81534 1.00000
  O12 O 0.85456 0.17440 0.55264 1.00000
  O13 O 0.55413 0.92076 0.31926 1.00000
  O14 O 0.34597 0.67125 0.04837 1.00000
  O15 O 0.75377 0.54298 0.66024 1.00000
  O16 O 0.23719 0.03020 0.16202 1.00000
  F1 F 0.88936 0.71089 0.96385 1.00000
  F2 F 0.37759 0.21024 0.47091 1.00000
  F3 F 0.62241 0.78976 0.52909 1.00000
  F4 F 0.11064 0.28911 0.03615 1.00000
Get direct link