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NaVFeAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010354477 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NaVFeAs2(O4F)2
Alex-ID
agm010354477
Elements
6
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
394.70
ų
Cell a
6.8279
Å
Cell b
7.9690
Å
Cell c
7.9346
Å
α angle
113.90
°
β angle
90.20
°
γ angle
90.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaVFeAs2(O4F)2
Na
2.00 · 6.7%
V
2.00 · 6.7%
Fe
2.00 · 6.7%
As
4.00 · 13.3%
O
16.00 · 53.3%
F
4.00 · 13.3%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-2.0598
eV/atom
Corrected total energy
-203.2056
eV
Raw total energy
-183.1390
eV

Electronic Structure

Indirect band gap
1.8430
eV
Direct band gap
1.8683
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9864
μB

Additional Information

Prototype ID

ABCD2E2F8_8_spg2

Decomposition

VAs2O7 NaFeAsO4F VOF2

Computed at

2024-08-24 23:54:10.598959

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: agm010354477).

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 agm010354477
data_agm010354477
_cell_length_a     6.82794
_cell_length_b     7.96899
_cell_length_c     7.93465
_cell_angle_alpha  113.90387
_cell_angle_beta   90.19572
_cell_angle_gamma  90.26179
_cell_volume       394.69573
_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 0.88411 0.55890 0.79064 1.00000
  Na2 Na 0.11589 0.44110 0.20936 1.00000
  V1 V 0.74083 0.75547 0.26132 1.00000
  V2 V 0.25917 0.24453 0.73868 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  As1 As 0.87950 0.19480 0.43280 1.00000
  As2 As 0.61975 0.30704 0.07063 1.00000
  As3 As 0.38025 0.69296 0.92937 1.00000
  As4 As 0.12050 0.80520 0.56720 1.00000
  O1 O 0.73257 0.10774 0.03725 1.00000
  O2 O 0.72394 0.01692 0.41106 1.00000
  O3 O 0.78561 0.48173 0.10146 1.00000
  O4 O 0.99616 0.74524 0.35748 1.00000
  O5 O 0.76452 0.39865 0.47037 1.00000
  O6 O 0.44379 0.37084 0.23982 1.00000
  O7 O 0.94822 0.84528 0.73464 1.00000
  O8 O 0.50848 0.73623 0.13457 1.00000
  O9 O 0.49152 0.26377 0.86543 1.00000
  O10 O 0.05178 0.15472 0.26536 1.00000
  O11 O 0.55621 0.62916 0.76018 1.00000
  O12 O 0.23548 0.60135 0.52963 1.00000
  O13 O 0.00384 0.25476 0.64252 1.00000
  O14 O 0.21439 0.51827 0.89854 1.00000
  O15 O 0.27606 0.98308 0.58894 1.00000
  O16 O 0.26743 0.89226 0.96275 1.00000
  F1 F 0.88250 0.80030 0.06451 1.00000
  F2 F 0.38496 0.29196 0.54676 1.00000
  F3 F 0.61504 0.70804 0.45324 1.00000
  F4 F 0.11750 0.19970 0.93549 1.00000
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