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NaVFeAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010342412 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaVFeAs2(O4F)2
Alex-ID
agm010342412
Elements
6
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
214.41
ų
Cell a
5.2180
Å
Cell b
5.1974
Å
Cell c
8.4771
Å
α angle
101.64
°
β angle
107.47
°
γ angle
89.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaVFeAs2(O4F)2
Na
1.00 · 6.7%
V
1.00 · 6.7%
Fe
1.00 · 6.7%
As
2.00 · 13.3%
O
8.00 · 53.3%
F
2.00 · 13.3%

Energy & Stability

Energy above hull
0.2370
eV/atom
Formation energy
-1.8985
eV/atom
Corrected total energy
-99.1840
eV
Raw total energy
-89.1507
eV

Electronic Structure

Indirect band gap
0.9280
eV
Direct band gap
1.0457
eV
DOS at Fermi level
-0.0516
Total magnetisation
6.0188
μB

Additional Information

Prototype ID

ABCD2E2F8_29_spg1

Decomposition

VAs2O7 NaFeAsO4F VOF2

Computed at

2024-08-24 23:54:10.402964

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: agm010342412).

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 agm010342412
data_agm010342412
_cell_length_a     5.21797
_cell_length_b     5.19736
_cell_length_c     8.47708
_cell_angle_alpha  101.63542
_cell_angle_beta   107.47369
_cell_angle_gamma  89.66807
_cell_volume       214.41169
_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 0.17195 0.93334 0.43392 1.00000
  V1 V 0.73571 0.49590 0.58153 1.00000
  Fe1 Fe 0.89218 0.08253 0.89442 1.00000
  As1 As 0.33515 0.68519 0.81681 1.00000
  As2 As 0.63626 0.29196 0.19020 1.00000
  O1 O 0.04146 0.70626 0.62935 1.00000
  O2 O 0.60370 0.80686 0.74509 1.00000
  O3 O 0.85580 0.32423 0.73991 1.00000
  O4 O 0.25009 0.98186 0.93264 1.00000
  O5 O 0.80587 0.04962 0.09420 1.00000
  O6 O 0.04440 0.48356 0.07475 1.00000
  O7 O 0.79108 0.25049 0.40542 1.00000
  O8 O 0.94075 0.56390 0.19923 1.00000
  F1 F 0.55522 0.69625 0.41419 1.00000
  F2 F 0.38057 0.34362 0.53729 1.00000
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