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Na2Mo2O5

Alexandria ALEX

Alex-ID: agm005523934 · Space group: Ima2 (#46)

Basic Information

Formula
Na2Mo2O5
Alex-ID
agm005523934
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
242.54
ų
Cell a
8.4326
Å
Cell b
8.4326
Å
Cell c
8.4326
Å
α angle
140.67
°
β angle
139.93
°
γ angle
57.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Mo2O5
Na
4.00 · 22.2%
Mo
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1351
eV/atom
Formation energy
-1.9639
eV/atom
Corrected total energy
-133.5333
eV
Raw total energy
-112.3864
eV

Electronic Structure

Indirect band gap
0.6078
eV
Direct band gap
0.6680
eV
DOS at Fermi level
-0.0917
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

Na2MoO4 NaMoO2 MoO2

Computed at

2023-08-12 06:04:56

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: agm005523934).

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 agm005523934
data_agm005523934
_cell_length_a     8.43264
_cell_length_b     8.43264
_cell_length_c     8.43264
_cell_angle_alpha  140.67309
_cell_angle_beta   139.92993
_cell_angle_gamma  57.39799
_cell_volume       242.54102
_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 0.92071 0.38784 0.51981 1.00000
  Na2 Na 0.07929 0.59910 0.46713 1.00000
  Na3 Na 0.36802 0.88784 0.46713 1.00000
  Na4 Na 0.63198 0.09910 0.51981 1.00000
  Mo1 Mo 0.00000 0.02144 0.02144 1.00000
  Mo2 Mo 0.50000 0.52144 0.02144 1.00000
  Mo3 Mo 0.69258 0.68573 0.87831 1.00000
  Mo4 Mo 0.30742 0.18573 0.99315 1.00000
  O1 O 0.27417 0.29205 0.52222 1.00000
  O2 O 0.72583 0.24804 0.01787 1.00000
  O3 O 0.26983 0.79205 0.01787 1.00000
  O4 O 0.73017 0.74804 0.52222 1.00000
  O5 O 0.94616 0.90193 0.13054 1.00000
  O6 O 0.05384 0.18438 0.95577 1.00000
  O7 O 0.27139 0.40193 0.95577 1.00000
  O8 O 0.72861 0.68438 0.13054 1.00000
  O9 O 0.62103 0.34350 0.46453 1.00000
  O10 O 0.37897 0.84350 0.72246 1.00000
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