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NaNbFeAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010344576 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaNbFeAs2(O4F)2
Alex-ID
agm010344576
Elements
6
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
220.37
ų
Cell a
5.5722
Å
Cell b
5.7352
Å
Cell c
7.8389
Å
α angle
104.94
°
β angle
106.89
°
γ angle
102.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNbFeAs2(O4F)2
Na
1.00 · 6.7%
Nb
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
0.0443
eV/atom
Formation energy
-2.2707
eV/atom
Corrected total energy
-105.7183
eV
Raw total energy
-97.3670
eV

Electronic Structure

Indirect band gap
1.4124
eV
Direct band gap
1.5361
eV
DOS at Fermi level
-0.0005
Total magnetisation
4.0001
μB

Additional Information

Prototype ID

ABCD2E2F8_2_spg1

Decomposition

NbO2F NbAsO5 NaFeAsO4F As2O3 Nb3Fe(AsO4)6 NaNbF6

Computed at

2025-02-02 22:07:18

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: agm010344576).

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 agm010344576
data_agm010344576
_cell_length_a     5.57223
_cell_length_b     5.73523
_cell_length_c     7.83894
_cell_angle_alpha  104.94475
_cell_angle_beta   106.89276
_cell_angle_gamma  102.08935
_cell_volume       220.37035
_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 0.95861 0.61992 0.29957 1.00000
  Nb1 Nb 0.99807 0.99518 0.98936 1.00000
  Fe1 Fe 0.50747 0.49888 0.50095 1.00000
  As1 As 0.40175 0.03041 0.70959 1.00000
  As2 As 0.59393 0.96850 0.27283 1.00000
  O1 O 0.24768 0.10283 0.87534 1.00000
  O2 O 0.29245 0.71056 0.60438 1.00000
  O3 O 0.33083 0.18416 0.55585 1.00000
  O4 O 0.25152 0.85419 0.14321 1.00000
  O5 O 0.73551 0.13692 0.85794 1.00000
  O6 O 0.67687 0.81508 0.42739 1.00000
  O7 O 0.68834 0.28986 0.35357 1.00000
  O8 O 0.75018 0.87215 0.11341 1.00000
  F1 F 0.15553 0.32710 0.20305 1.00000
  F2 F 0.83031 0.66674 0.78215 1.00000
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