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NaMnVAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010370063 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NaMnVAs2(O4F)2
Alex-ID
agm010370063
Elements
6
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
403.02
ų
Cell a
5.5038
Å
Cell b
7.7193
Å
Cell c
10.4976
Å
α angle
106.13
°
β angle
94.59
°
γ angle
107.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMnVAs2(O4F)2
Na
2.00 · 6.7%
Mn
2.00 · 6.7%
V
2.00 · 6.7%
As
4.00 · 13.3%
O
16.00 · 53.3%
F
4.00 · 13.3%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-2.1489
eV/atom
Corrected total energy
-207.2917
eV
Raw total energy
-189.3294
eV

Electronic Structure

Indirect band gap
1.1005
eV
Direct band gap
1.1126
eV
DOS at Fermi level
-0.0093
Total magnetisation
1.9999
μB

Additional Information

Prototype ID

ABCD2E2F8_10_spg2

Decomposition

NaV(OF)2 Mn(AsO3)2

Computed at

2024-08-24 23:58:59.179149

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: agm010370063).

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 agm010370063
data_agm010370063
_cell_length_a     5.50376
_cell_length_b     7.71928
_cell_length_c     10.49761
_cell_angle_alpha  106.12743
_cell_angle_beta   94.58734
_cell_angle_gamma  107.13348
_cell_volume       403.01654
_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 0.00372 0.09655 0.32994 1.00000
  Na2 Na 0.99628 0.90345 0.67006 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  As1 As 0.54274 0.10970 0.84827 1.00000
  As2 As 0.01859 0.60104 0.34159 1.00000
  As3 As 0.98141 0.39896 0.65841 1.00000
  As4 As 0.45726 0.89030 0.15173 1.00000
  O1 O 0.76014 0.98651 0.84619 1.00000
  O2 O 0.19396 0.45650 0.36341 1.00000
  O3 O 0.64551 0.33164 0.96565 1.00000
  O4 O 0.44751 0.10462 0.68533 1.00000
  O5 O 0.13582 0.82974 0.45684 1.00000
  O6 O 0.97937 0.62509 0.18637 1.00000
  O7 O 0.25359 0.97808 0.87967 1.00000
  O8 O 0.70973 0.49399 0.36763 1.00000
  O9 O 0.29027 0.50601 0.63237 1.00000
  O10 O 0.74641 0.02192 0.12033 1.00000
  O11 O 0.02063 0.37491 0.81363 1.00000
  O12 O 0.86418 0.17026 0.54316 1.00000
  O13 O 0.55249 0.89538 0.31467 1.00000
  O14 O 0.35449 0.66836 0.03435 1.00000
  O15 O 0.80604 0.54350 0.63659 1.00000
  O16 O 0.23986 0.01349 0.15381 1.00000
  F1 F 0.88429 0.73314 0.95283 1.00000
  F2 F 0.39667 0.22486 0.45297 1.00000
  F3 F 0.60333 0.77514 0.54703 1.00000
  F4 F 0.11571 0.26686 0.04717 1.00000
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