Basic Information
Formula
NaMoO3
MP-ID
mp-998627
Elements
3
Sites
10
Density
4.6269
g/cm³
Volume
119.82
ų
Cell a
5.5408
Å
Cell b
5.5408
Å
Cell c
5.5408
Å
α Angle
59.83
°
β Angle
59.83
°
γ Angle
59.83
°
Space Group
R3c
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.73 | 3.9129 | 50.0 | (1,1,0) |
| 22.73 | 3.9129 | 100.0 | (1,0,1) |
| 32.31 | 2.7704 | 85.1 | (2,1,1) |
| 32.40 | 2.7632 | 53.8 | (1,0,-1) |
| 32.40 | 2.7632 | 26.9 | (1,-1,0) |
| 38.15 | 2.3590 | 2.9 | (2,1,0) |
| 39.94 | 2.2571 | 3.7 | (2,0,0) |
| 46.41 | 1.9564 | 23.4 | (2,2,0) |
| 46.41 | 1.9564 | 46.8 | (2,0,2) |
| 52.22 | 1.7517 | 29.5 | (3,2,1) |
| 52.34 | 1.7481 | 8.8 | (2,1,-1) |
| 52.34 | 1.7481 | 17.7 | (2,-1,1) |
| 57.57 | 1.6009 | 5.3 | (3,3,2) |
| 57.57 | 1.6009 | 10.6 | (3,2,3) |
| 57.74 | 1.5967 | 21.9 | (3,1,0) |
| 57.74 | 1.5967 | 11.0 | (3,0,1) |
| 57.79 | 1.5954 | 6.1 | (1,1,-2) |
| 57.79 | 1.5954 | 12.2 | (2,-1,-1) |
| 67.63 | 1.3852 | 19.9 | (4,2,2) |
| 67.83 | 1.3816 | 12.0 | (2,0,-2) |
| 67.83 | 1.3816 | 6.0 | (2,-2,0) |
| 72.27 | 1.3073 | 5.3 | (4,3,3) |
| 72.47 | 1.3043 | 2.9 | (3,3,0) |
| 72.47 | 1.3043 | 5.8 | (4,1,1) |
Energy Properties
Formation Energy/atom
-2.02302
eV/atom
Energy/atom
-7.42927
eV/atom
Energy above Hull
0.0882
eV/atom
Uncorrected Energy
-6.3767
eV/atom
Volume/atom
11.98
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0014
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.016700
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.475
Family
O-rich Multi-Component
Matrix Element
O · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998627
Reference Citation
The crystal structure and related material properties of NaMoO3 were obtained from the Materials Project database (MP-ID: mp-998627, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_NaMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54082895
_cell_length_b 5.54082895
_cell_length_c 5.54082899
_cell_angle_alpha 59.82848922
_cell_angle_beta 59.82848922
_cell_angle_gamma 59.82847977
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMoO3
_chemical_formula_sum 'Na2 Mo2 O6'
_cell_volume 119.81613446
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.25868000 0.25868000 0.25868000 1.0
Na Na1 1 0.75868000 0.75868000 0.75868000 1.0
Mo Mo2 1 0.00519000 0.00519000 0.00519000 1.0
Mo Mo3 1 0.50519000 0.50519000 0.50519000 1.0
O O4 1 0.79904000 0.25460800 0.71098100 1.0
O O5 1 0.71098100 0.79904000 0.25460800 1.0
O O6 1 0.25460800 0.71098100 0.79904000 1.0
O O7 1 0.29904000 0.21098100 0.75460800 1.0
O O8 1 0.21098100 0.75460800 0.29904000 1.0
O O9 1 0.75460800 0.29904000 0.21098100 1.0
