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NaMnNbAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010359538 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NaMnNbAs2(O4F)2
Alex-ID
agm010359538
Elements
6
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
448.87
ų
Cell a
7.0707
Å
Cell b
8.2403
Å
Cell c
8.6097
Å
α angle
116.35
°
β angle
92.37
°
γ angle
90.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMnNbAs2(O4F)2
Na
2.00 · 6.7%
Mn
2.00 · 6.7%
Nb
2.00 · 6.7%
As
4.00 · 13.3%
O
16.00 · 53.3%
F
4.00 · 13.3%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-2.3153
eV/atom
Corrected total energy
-214.1865
eV
Raw total energy
-199.5882
eV

Electronic Structure

Indirect band gap
1.2703
eV
Direct band gap
1.3012
eV
DOS at Fermi level
-0.0016
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD2E2F8_8_spg2

Decomposition

NaNb(OF)2 Mn(AsO3)2

Computed at

2024-12-04 07:02:56

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: agm010359538).

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 agm010359538
data_agm010359538
_cell_length_a     7.07066
_cell_length_b     8.24027
_cell_length_c     8.60973
_cell_angle_alpha  116.35400
_cell_angle_beta   92.37444
_cell_angle_gamma  90.65344
_cell_volume       448.86749
_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 0.13823 0.82596 0.52355 1.00000
  Na2 Na 0.86177 0.17404 0.47645 1.00000
  Mn1 Mn 0.27095 0.27458 0.76480 1.00000
  Mn2 Mn 0.72905 0.72542 0.23520 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.50000 1.00000
  As1 As 0.13950 0.45452 0.17845 1.00000
  As2 As 0.35330 0.04362 0.32845 1.00000
  As3 As 0.64670 0.95638 0.67155 1.00000
  As4 As 0.86050 0.54548 0.82155 1.00000
  O1 O 0.23764 0.01710 0.13448 1.00000
  O2 O 0.30667 0.40526 0.03347 1.00000
  O3 O 0.19005 0.10007 0.48286 1.00000
  O4 O 0.98294 0.35459 0.76684 1.00000
  O5 O 0.25197 0.48937 0.38027 1.00000
  O6 O 0.51384 0.22847 0.38270 1.00000
  O7 O 0.01611 0.73174 0.87365 1.00000
  O8 O 0.53176 0.14472 0.70437 1.00000
  O9 O 0.46824 0.85528 0.29563 1.00000
  O10 O 0.98389 0.26826 0.12635 1.00000
  O11 O 0.48616 0.77153 0.61730 1.00000
  O12 O 0.74803 0.51063 0.61973 1.00000
  O13 O 0.01706 0.64541 0.23316 1.00000
  O14 O 0.80995 0.89993 0.51714 1.00000
  O15 O 0.69333 0.59474 0.96653 1.00000
  O16 O 0.76236 0.98290 0.86552 1.00000
  F1 F 0.14508 0.02446 0.81620 1.00000
  F2 F 0.63519 0.51437 0.31041 1.00000
  F3 F 0.36481 0.48563 0.68959 1.00000
  F4 F 0.85492 0.97554 0.18380 1.00000
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