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NaMgNbAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010353264 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaMgNbAs2(O4F)2
Alex-ID
agm010353264
Elements
6
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
215.38
ų
Cell a
5.5832
Å
Cell b
5.7170
Å
Cell c
7.7799
Å
α angle
105.87
°
β angle
107.61
°
γ angle
102.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMgNbAs2(O4F)2
Na
1.00 · 6.7%
Mg
1.00 · 6.7%
Nb
1.00 · 6.7%
As
2.00 · 13.3%
O
8.00 · 53.3%
F
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-2.4676
eV/atom
Corrected total energy
-101.8039
eV
Raw total energy
-96.1856
eV

Electronic Structure

Indirect band gap
2.3767
eV
Direct band gap
2.3913
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABCD2E2F8_26_spg1

Decomposition

NaAsO3 Mg(AsO3)2 NaMgF3 NbAsO5

Computed at

2025-02-28 04:29:02

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: agm010353264).

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 agm010353264
data_agm010353264
_cell_length_a     5.58322
_cell_length_b     5.71697
_cell_length_c     7.77995
_cell_angle_alpha  105.86866
_cell_angle_beta   107.61026
_cell_angle_gamma  102.37945
_cell_volume       215.38496
_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 0.94553 0.60289 0.28901 1.00000
  Mg1 Mg 0.50592 0.50012 0.49822 1.00000
  Nb1 Nb 0.99858 0.99378 0.99009 1.00000
  As1 As 0.40338 0.04090 0.71342 1.00000
  As2 As 0.59512 0.96131 0.27134 1.00000
  O1 O 0.24672 0.10950 0.87903 1.00000
  O2 O 0.29261 0.71963 0.59752 1.00000
  O3 O 0.34088 0.20668 0.56839 1.00000
  O4 O 0.24803 0.84416 0.13577 1.00000
  O5 O 0.73986 0.15020 0.87122 1.00000
  O6 O 0.67029 0.79948 0.42015 1.00000
  O7 O 0.69145 0.28442 0.35878 1.00000
  O8 O 0.75026 0.86397 0.10985 1.00000
  F1 F 0.17226 0.32672 0.22033 1.00000
  F2 F 0.81816 0.66871 0.76547 1.00000
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