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NaMnVAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010349639 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NaMnVAs2(O4F)2
Alex-ID
agm010349639
Elements
6
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
400.83
ų
Cell a
6.8308
Å
Cell b
8.0995
Å
Cell c
8.0284
Å
α angle
64.51
°
β angle
88.81
°
γ angle
89.02
°

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
0.0332
eV/atom
Formation energy
-2.1502
eV/atom
Corrected total energy
-207.3328
eV
Raw total energy
-189.3704
eV

Electronic Structure

Indirect band gap
1.3933
eV
Direct band gap
1.4316
eV
DOS at Fermi level
-0.0012
Total magnetisation
9.9992
μB

Additional Information

Prototype ID

ABCD2E2F8_8_spg2

Decomposition

NaV(OF)2 Mn(AsO3)2

Computed at

2024-08-24 23:58:58.283174

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: agm010349639).

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 agm010349639
data_agm010349639
_cell_length_a     6.83083
_cell_length_b     8.09947
_cell_length_c     8.02839
_cell_angle_alpha  64.50588
_cell_angle_beta   88.81500
_cell_angle_gamma  89.01734
_cell_volume       400.82685
_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 0.88155 0.21233 0.55089 1.00000
  Na2 Na 0.11845 0.78767 0.44911 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  V1 V 0.73773 0.74077 0.75908 1.00000
  V2 V 0.26227 0.25923 0.24092 1.00000
  As1 As 0.88636 0.57378 0.19131 1.00000
  As2 As 0.62255 0.93322 0.31195 1.00000
  As3 As 0.37745 0.06678 0.68805 1.00000
  As4 As 0.11364 0.42622 0.80869 1.00000
  O1 O 0.73899 0.95716 0.11350 1.00000
  O2 O 0.71812 0.62249 0.01718 1.00000
  O3 O 0.78949 0.88076 0.48976 1.00000
  O4 O 0.00418 0.63341 0.76574 1.00000
  O5 O 0.76912 0.52991 0.39793 1.00000
  O6 O 0.44815 0.76484 0.37391 1.00000
  O7 O 0.94145 0.25991 0.85297 1.00000
  O8 O 0.48345 0.85915 0.72611 1.00000
  O9 O 0.51655 0.14085 0.27389 1.00000
  O10 O 0.05855 0.74009 0.14703 1.00000
  O11 O 0.55185 0.23516 0.62609 1.00000
  O12 O 0.23088 0.47009 0.60207 1.00000
  O13 O 0.99582 0.36659 0.23426 1.00000
  O14 O 0.21051 0.11924 0.51024 1.00000
  O15 O 0.28188 0.37751 0.98282 1.00000
  O16 O 0.26101 0.04284 0.88650 1.00000
  F1 F 0.87143 0.93920 0.78522 1.00000
  F2 F 0.38101 0.44801 0.27909 1.00000
  F3 F 0.61899 0.55199 0.72091 1.00000
  F4 F 0.12857 0.06080 0.21478 1.00000
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