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NaMnVAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010349428 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaMnVAs2(O4F)2
Alex-ID
agm010349428
Elements
6
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
201.07
ų
Cell a
5.4802
Å
Cell b
5.5220
Å
Cell c
7.5589
Å
α angle
105.90
°
β angle
105.26
°
γ angle
103.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMnVAs2(O4F)2
Na
1.00 · 6.7%
Mn
1.00 · 6.7%
V
1.00 · 6.7%
As
2.00 · 13.3%
O
8.00 · 53.3%
F
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-2.1512
eV/atom
Corrected total energy
-103.6811
eV
Raw total energy
-94.7000
eV

Electronic Structure

Indirect band gap
1.4074
eV
Direct band gap
1.4434
eV
DOS at Fermi level
-0.0004
Total magnetisation
4.9998
μB

Additional Information

Prototype ID

ABCD2E2F8_2_spg1

Decomposition

NaV(OF)2 Mn(AsO3)2

Computed at

2024-08-24 23:58:58.983155

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: agm010349428).

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 agm010349428
data_agm010349428
_cell_length_a     5.48018
_cell_length_b     5.52202
_cell_length_c     7.55888
_cell_angle_alpha  105.89749
_cell_angle_beta   105.25860
_cell_angle_gamma  103.00339
_cell_volume       201.06563
_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 0.12231 0.45825 0.78821 1.00000
  Mn1 Mn 0.00597 0.01015 0.00668 1.00000
  V1 V 0.50583 0.50539 0.49645 1.00000
  As1 As 0.55530 0.93392 0.24350 1.00000
  As2 As 0.45675 0.07384 0.75977 1.00000
  O1 O 0.65135 0.78560 0.41100 1.00000
  O2 O 0.67212 0.27358 0.37565 1.00000
  O3 O 0.69872 0.85381 0.06990 1.00000
  O4 O 0.79872 0.19093 0.86694 1.00000
  O5 O 0.21440 0.81141 0.12215 1.00000
  O6 O 0.30327 0.16376 0.92703 1.00000
  O7 O 0.34069 0.73222 0.64050 1.00000
  O8 O 0.35555 0.23306 0.60056 1.00000
  F1 F 0.82556 0.66455 0.72825 1.00000
  F2 F 0.18903 0.34971 0.27446 1.00000
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