Na2Fe2(MoO4)3

Alexandria ALEX

Alex-ID: agm009081972 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula

Na2Fe2(MoO4)3

Alex-ID

agm009081972

Elements

Sites

Space group

Pc (#7)

Crystal system

monoclinic

Volume

1,114.00

Å³

Cell a

5.4728

Cell b

11.0489

Cell c

21.3765

α angle

59.52

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2Fe2(MoO4)3

8.00 · 10.5%

12.00 · 15.8%

48.00 · 63.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.0934

eV/atom

Corrected total energy

-605.3173

Raw total energy

-507.3714

Electronic Structure

Indirect band gap

2.6607

Direct band gap

2.7232

DOS at Fermi level

0.0000

Total magnetisation

32.0000

μB

Additional Information

Prototype ID

A2B2C3D12_15_spg7

Decomposition

Na2Fe2(MoO4)3

Computed at

2024-08-28 11:13:51.513036

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: agm009081972).

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 agm009081972
data_agm009081972
_cell_length_a     5.47277
_cell_length_b     11.04893
_cell_length_c     21.37655
_cell_angle_alpha  59.52283
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1114.00419
_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 0.97711 0.55225 0.69480 1.00000
  Na2 Na 0.01443 0.55254 0.02953 1.00000
  Na3 Na 0.98557 0.55254 0.52953 1.00000
  Na4 Na 0.02289 0.55225 0.19480 1.00000
  Na5 Na 0.65420 0.99574 0.75074 1.00000
  Na6 Na 0.49410 0.44714 0.80309 1.00000
  Na7 Na 0.50590 0.44714 0.30309 1.00000
  Na8 Na 0.34580 0.99574 0.25074 1.00000
  Fe1 Fe 0.15382 0.99963 0.75065 1.00000
  Fe2 Fe 0.01713 0.90545 0.02526 1.00000
  Fe3 Fe 0.98287 0.90545 0.52526 1.00000
  Fe4 Fe 0.84618 0.99963 0.25065 1.00000
  Fe5 Fe 0.48994 0.45754 0.47341 1.00000
  Fe6 Fe 0.48959 0.10274 0.47327 1.00000
  Fe7 Fe 0.51006 0.45754 0.97341 1.00000
  Fe8 Fe 0.51041 0.10274 0.97327 1.00000
  Mo1 Mo 0.03338 0.19369 0.05477 1.00000
  Mo2 Mo 0.01923 0.62930 0.34632 1.00000
  Mo3 Mo 0.02432 0.17531 0.34935 1.00000
  Mo4 Mo 0.98077 0.62930 0.84632 1.00000
  Mo5 Mo 0.97568 0.17531 0.84935 1.00000
  Mo6 Mo 0.96662 0.19369 0.55477 1.00000
  Mo7 Mo 0.52143 0.81544 0.44288 1.00000
  Mo8 Mo 0.53558 0.35910 0.15678 1.00000
  Mo9 Mo 0.55508 0.82564 0.15025 1.00000
  Mo10 Mo 0.44492 0.82564 0.65025 1.00000
  Mo11 Mo 0.46442 0.35910 0.65678 1.00000
  Mo12 Mo 0.47857 0.81544 0.94288 1.00000
  O1 O 0.17189 0.77849 0.61891 1.00000
  O2 O 0.20938 0.47288 0.63242 1.00000
  O3 O 0.21573 0.76584 0.00265 1.00000
  O4 O 0.13300 0.58920 0.78648 1.00000
  O5 O 0.14606 0.32696 0.79440 1.00000
  O6 O 0.17382 0.06919 0.92832 1.00000
  O7 O 0.18239 0.57594 0.92223 1.00000
  O8 O 0.15538 0.34201 0.53096 1.00000
  O9 O 0.14909 0.08122 0.53358 1.00000
  O10 O 0.07173 0.08348 0.30099 1.00000
  O11 O 0.06156 0.81819 0.29968 1.00000
  O12 O 0.07987 0.09919 0.15109 1.00000
  O13 O 0.92013 0.09919 0.65109 1.00000
  O14 O 0.92827 0.08348 0.80099 1.00000
  O15 O 0.93844 0.81819 0.79968 1.00000
  O16 O 0.85091 0.08122 0.03358 1.00000
  O17 O 0.84462 0.34201 0.03096 1.00000
  O18 O 0.82618 0.06919 0.42832 1.00000
  O19 O 0.81761 0.57594 0.42223 1.00000
  O20 O 0.86700 0.58920 0.28648 1.00000
  O21 O 0.85394 0.32696 0.29440 1.00000
  O22 O 0.78427 0.76584 0.50265 1.00000
  O23 O 0.82811 0.77849 0.11891 1.00000
  O24 O 0.79062 0.47288 0.13242 1.00000
  O25 O 0.69638 0.52823 0.87664 1.00000
  O26 O 0.69700 0.22444 0.87830 1.00000
  O27 O 0.68559 0.24674 0.49946 1.00000
  O28 O 0.61865 0.67372 0.70451 1.00000
  O29 O 0.65845 0.39223 0.71295 1.00000
  O30 O 0.63411 0.40335 0.57388 1.00000
  O31 O 0.64077 0.94052 0.57218 1.00000
  O32 O 0.68045 0.92578 0.96127 1.00000
  O33 O 0.64385 0.66018 0.96319 1.00000
  O34 O 0.62845 0.17582 0.20412 1.00000
  O35 O 0.62818 0.90958 0.20111 1.00000
  O36 O 0.61368 0.90535 0.34957 1.00000
  O37 O 0.38632 0.90535 0.84957 1.00000
  O38 O 0.37155 0.17582 0.70412 1.00000
  O39 O 0.37182 0.90958 0.70111 1.00000
  O40 O 0.31955 0.92578 0.46127 1.00000
  O41 O 0.35615 0.66018 0.46319 1.00000
  O42 O 0.36589 0.40335 0.07388 1.00000
  O43 O 0.35923 0.94052 0.07218 1.00000
  O44 O 0.38135 0.67372 0.20451 1.00000
  O45 O 0.34155 0.39223 0.21295 1.00000
  O46 O 0.31441 0.24674 0.99946 1.00000
  O47 O 0.30362 0.52823 0.37664 1.00000
  O48 O 0.30300 0.22444 0.37830 1.00000

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