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NaMo2O

Alexandria ALEX

Alex-ID: agm002869980 · Space group: I4_1/amd (#141)

Basic Information

Formula
NaMo2O
Alex-ID
agm002869980
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
233.19
ų
Cell a
6.5385
Å
Cell b
6.5385
Å
Cell c
7.1503
Å
α angle
62.79
°
β angle
62.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMo2O
Na
2.00 · 25.0%
Mo
4.00 · 50.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
1.2516
eV/atom
Formation energy
0.2140
eV/atom
Corrected total energy
-54.1673
eV
Raw total energy
-38.6387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9479
Total magnetisation
16.7154
μB

Additional Information

Prototype ID

ABC2_1071_spg122

Decomposition

Na2O Na4MoO5 Mo

Computed at

2017-01-01 23:03:16

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: agm002869980).

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 agm002869980
data_agm002869980
_cell_length_a     6.53854
_cell_length_b     6.53854
_cell_length_c     7.15032
_cell_angle_alpha  62.79215
_cell_angle_beta   62.79215
_cell_angle_gamma  90.00000
_cell_volume       233.19078
_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
  Na2 Na 0.75000 0.25000 0.50000 1.00000
  Mo1 Mo 0.37500 0.12500 0.25000 1.00000
  Mo2 Mo 0.37500 0.62500 0.25000 1.00000
  Mo3 Mo 0.37500 0.62500 0.75000 1.00000
  Mo4 Mo 0.87500 0.62500 0.75000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
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