NaMnNbAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010341150 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaMnNbAs2(O4F)2

Alex-ID

agm010341150

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

901.79

Å³

Cell a

5.5669

Cell b

7.9080

Cell c

21.5819

α angle

89.07

β angle

85.46

γ angle

72.21

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaMnNbAs2(O4F)2

4.00 · 6.7%

8.00 · 13.3%

32.00 · 53.3%

8.00 · 13.3%

Energy & Stability

Energy above hull

0.0537

eV/atom

Formation energy

-2.3172

eV/atom

Corrected total energy

-428.4914

Raw total energy

-399.2948

Electronic Structure

Indirect band gap

0.8674

Direct band gap

0.8674

DOS at Fermi level

-0.1556

Total magnetisation

20.0000

μB

Additional Information

Prototype ID

ABCD2E2F8_15_spg1

Decomposition

NaNb(OF)2 Mn(AsO3)2

Computed at

2024-12-23 07:42:01

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: agm010341150).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010341150
data_agm010341150
_cell_length_a     5.56693
_cell_length_b     7.90802
_cell_length_c     21.58191
_cell_angle_alpha  89.06598
_cell_angle_beta   85.46116
_cell_angle_gamma  72.20577
_cell_volume       901.78683
_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 0.95155 0.38614 0.89713 1.00000
  Na2 Na 0.69799 0.64356 0.64948 1.00000
  Na3 Na 0.44872 0.89296 0.40140 1.00000
  Na4 Na 0.05093 0.60931 0.10643 1.00000
  Mn1 Mn 0.85718 0.13210 0.37401 1.00000
  Mn2 Mn 0.64997 0.35792 0.12973 1.00000
  Mn3 Mn 0.35609 0.63421 0.87406 1.00000
  Mn4 Mn 0.10900 0.88378 0.62365 1.00000
  Nb1 Nb 0.00411 0.99625 0.00083 1.00000
  Nb2 Nb 0.74298 0.24932 0.74720 1.00000
  Nb3 Nb 0.49494 0.49783 0.49809 1.00000
  Nb4 Nb 0.25991 0.74014 0.25233 1.00000
  As1 As 0.88465 0.78812 0.49175 1.00000
  As2 As 0.88065 0.45100 0.25935 1.00000
  As3 As 0.61274 0.70163 0.00929 1.00000
  As4 As 0.35696 0.95830 0.75732 1.00000
  As5 As 0.64186 0.02635 0.24266 1.00000
  As6 As 0.39700 0.28965 0.99201 1.00000
  As7 As 0.13277 0.53939 0.74066 1.00000
  As8 As 0.10841 0.20730 0.50686 1.00000
  O1 O 0.94972 0.89580 0.21587 1.00000
  O2 O 0.86643 0.79233 0.57037 1.00000
  O3 O 0.76672 0.97739 0.45220 1.00000
  O4 O 0.95941 0.40191 0.71709 1.00000
  O5 O 0.76883 0.85937 0.02491 1.00000
  O6 O 0.96439 0.25616 0.29588 1.00000
  O7 O 0.89905 0.44702 0.18058 1.00000
  O8 O 0.71001 0.65164 0.46818 1.00000
  O9 O 0.74337 0.53021 0.05554 1.00000
  O10 O 0.79625 0.33050 0.53210 1.00000
  O11 O 0.64302 0.65813 0.93229 1.00000
  O12 O 0.45117 0.89985 0.22110 1.00000
  O13 O 0.46157 0.77795 0.80103 1.00000
  O14 O 0.57015 0.57993 0.28503 1.00000
  O15 O 0.71793 0.18975 0.96668 1.00000
  O16 O 0.39081 0.92077 0.67991 1.00000
  O17 O 0.62263 0.03228 0.32138 1.00000
  O18 O 0.29088 0.80226 0.03353 1.00000
  O19 O 0.45234 0.44000 0.71397 1.00000
  O20 O 0.55453 0.21891 0.20451 1.00000
  O21 O 0.52158 0.10985 0.77345 1.00000
  O22 O 0.36647 0.33439 0.06867 1.00000
  O23 O 0.20372 0.68825 0.46493 1.00000
  O24 O 0.26730 0.45979 0.94473 1.00000
  O25 O 0.27465 0.35716 0.52383 1.00000
  O26 O 0.11338 0.54517 0.81921 1.00000
  O27 O 0.01451 0.72760 0.70058 1.00000
  O28 O 0.23862 0.13350 0.97583 1.00000
  O29 O 0.06795 0.57843 0.28162 1.00000
  O30 O 0.21283 0.02407 0.54924 1.00000
  O31 O 0.14018 0.17301 0.42925 1.00000
  O32 O 0.04389 0.08200 0.78174 1.00000
  F1 F 0.92403 0.11485 0.08246 1.00000
  F2 F 0.66628 0.37763 0.82956 1.00000
  F3 F 0.82807 0.12672 0.66636 1.00000
  F4 F 0.41775 0.62575 0.58068 1.00000
  F5 F 0.58073 0.37628 0.41697 1.00000
  F6 F 0.16798 0.87150 0.33306 1.00000
  F7 F 0.35027 0.61016 0.16984 1.00000
  F8 F 0.08282 0.87761 0.91832 1.00000

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