Na2(MoO3)3

Alexandria ALEX

Alex-ID: agm005607108 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Na2(MoO3)3

Alex-ID

agm005607108

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

455.96

Å³

Cell a

8.7643

Cell b

8.2481

Cell c

8.2481

α angle

110.89

β angle

109.02

γ angle

109.02

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2(MoO3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.1958

eV/atom

Formation energy

-1.9756

eV/atom

Corrected total energy

-214.8277

Raw total energy

-181.0005

Electronic Structure

Indirect band gap

0.3581

Direct band gap

0.3614

DOS at Fermi level

1.1646

Total magnetisation

4.0054

μB

Additional Information

Prototype ID

A2B3C9_252_spg12

Decomposition

Na2Mo2O7 MoO2

Computed at

2023-06-14 11:55:43.158518

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: agm005607108).

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 agm005607108
data_agm005607108
_cell_length_a     8.76427
_cell_length_b     8.24806
_cell_length_c     8.24806
_cell_angle_alpha  110.89136
_cell_angle_beta   109.01532
_cell_angle_gamma  109.01532
_cell_volume       455.95863
_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 0.20618 0.54540 0.26003 1.00000
  Na2 Na 0.79382 0.73997 0.45460 1.00000
  Na3 Na 0.79382 0.45460 0.73997 1.00000
  Na4 Na 0.20618 0.26003 0.54540 1.00000
  Mo1 Mo 0.39096 0.18934 0.18934 1.00000
  Mo2 Mo 0.60904 0.81066 0.81066 1.00000
  Mo3 Mo 0.72302 0.05419 0.30563 1.00000
  Mo4 Mo 0.27698 0.69437 0.94581 1.00000
  Mo5 Mo 0.27698 0.94581 0.69437 1.00000
  Mo6 Mo 0.72302 0.30563 0.05419 1.00000
  O1 O 0.50000 0.19897 0.80103 1.00000
  O2 O 0.11100 0.47998 0.91312 1.00000
  O3 O 0.11100 0.91312 0.47998 1.00000
  O4 O 0.88900 0.52002 0.08688 1.00000
  O5 O 0.69622 0.68104 0.68104 1.00000
  O6 O 0.30378 0.31896 0.31896 1.00000
  O7 O 0.59550 0.39506 0.20188 1.00000
  O8 O 0.40450 0.79812 0.60494 1.00000
  O9 O 0.40450 0.60494 0.79812 1.00000
  O10 O 0.59550 0.20188 0.39506 1.00000
  O11 O 0.14629 0.72304 0.72304 1.00000
  O12 O 0.74941 0.88633 0.07976 1.00000
  O13 O 0.74941 0.07976 0.88633 1.00000
  O14 O 0.25059 0.11367 0.92024 1.00000
  O15 O 0.25059 0.92024 0.11367 1.00000
  O16 O 0.50000 0.80103 0.19897 1.00000
  O17 O 0.85371 0.27696 0.27696 1.00000
  O18 O 0.88900 0.08688 0.52002 1.00000

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