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NaFe2(MoO5)2

Alexandria ALEX

Alex-ID: agm005257656 · Space group: C2/m (#12)

Basic Information

Formula
NaFe2(MoO5)2
Alex-ID
agm005257656
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.28
ų
Cell a
5.8084
Å
Cell b
5.8084
Å
Cell c
8.1700
Å
α angle
67.34
°
β angle
67.34
°
γ angle
61.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaFe2(MoO5)2
Na
1.00 · 6.7%
Fe
2.00 · 13.3%
Mo
2.00 · 13.3%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
-1.8400
eV/atom
Corrected total energy
-117.0888
eV
Raw total energy
-97.5379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
4.1704
Total magnetisation
8.9954
μB

Additional Information

Prototype ID

AB2C2D10_87_spg12

Decomposition

NaFe(MoO4)2 Fe2O3 NaO4 Fe2(MoO4)3

Computed at

2023-05-06 23:38:54.185108

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: agm005257656).

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 agm005257656
data_agm005257656
_cell_length_a     5.80844
_cell_length_b     5.80844
_cell_length_c     8.17001
_cell_angle_alpha  67.34355
_cell_angle_beta   67.34355
_cell_angle_gamma  61.92426
_cell_volume       217.28416
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.42727 0.42727 0.76446 1.00000
  Mo2 Mo 0.57273 0.57273 0.23554 1.00000
  O1 O 0.34139 0.34139 0.59744 1.00000
  O2 O 0.65861 0.65861 0.40256 1.00000
  O3 O 0.30194 0.78334 0.74513 1.00000
  O4 O 0.78334 0.30194 0.74513 1.00000
  O5 O 0.69806 0.21666 0.25487 1.00000
  O6 O 0.21666 0.69806 0.25487 1.00000
  O7 O 0.27693 0.27693 0.98098 1.00000
  O8 O 0.72307 0.72307 0.01902 1.00000
  O9 O 0.18446 0.18446 0.42013 1.00000
  O10 O 0.81554 0.81554 0.57987 1.00000
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