Basic Information
Formula
NaOsO3
MP-ID
mp-998624
Elements
3
Sites
10
Density
7.8907
g/cm³
Volume
109.94
ų
Cell a
5.3696
Å
Cell b
5.3696
Å
Cell c
5.3696
Å
α Angle
60.19
°
β Angle
60.19
°
γ Angle
60.19
°
Space Group
R-3c
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 |
|---|---|---|---|
| 23.40 | 3.8023 | 100.0 | (1,1,0) |
| 33.28 | 2.6925 | 48.7 | (1,0,-1) |
| 33.37 | 2.6848 | 34.8 | (2,1,1) |
| 33.37 | 2.6848 | 17.4 | (1,1,2) |
| 39.28 | 2.2935 | 1.4 | (2,1,0) |
| 41.08 | 2.1973 | 12.6 | (2,0,0) |
| 41.24 | 2.1890 | 3.3 | (2,2,2) |
| 47.85 | 1.9011 | 28.7 | (2,2,0) |
| 53.85 | 1.7024 | 13.3 | (2,1,-1) |
| 53.85 | 1.7024 | 6.6 | (1,-1,2) |
| 53.99 | 1.6985 | 14.9 | (3,2,1) |
| 53.99 | 1.6985 | 7.5 | (2,1,3) |
| 59.46 | 1.5545 | 12.5 | (2,-1,-1) |
| 59.52 | 1.5530 | 14.3 | (3,1,0) |
| 59.52 | 1.5530 | 7.1 | (1,0,3) |
| 59.71 | 1.5486 | 10.2 | (3,3,2) |
| 69.87 | 1.3462 | 7.6 | (2,0,-2) |
| 70.10 | 1.3424 | 8.7 | (4,2,2) |
| 74.82 | 1.2690 | 5.8 | (3,0,-1) |
| 74.82 | 1.2690 | 2.9 | (1,0,-3) |
| 74.93 | 1.2674 | 3.2 | (3,3,0) |
| 74.93 | 1.2674 | 3.2 | (3,0,3) |
| 75.15 | 1.2642 | 4.0 | (4,3,3) |
| 79.67 | 1.2034 | 5.5 | (3,2,-1) |
Energy Properties
Formation Energy/atom
-1.64106
eV/atom
Energy/atom
-7.12366
eV/atom
Energy above Hull
0.0095
eV/atom
Uncorrected Energy
-16.2591
eV/atom
Volume/atom
10.99
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
3.3693
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.030650
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
0.528
Family
O-rich Multi-Component
Matrix Element
O · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998624
Reference Citation
The crystal structure and related material properties of NaOsO3 were obtained from the Materials Project database (MP-ID: mp-998624, 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_NaOsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36963185
_cell_length_b 5.36963185
_cell_length_c 5.36963140
_cell_angle_alpha 60.18851187
_cell_angle_beta 60.18851187
_cell_angle_gamma 60.18850953
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaOsO3
_chemical_formula_sum 'Na2 Os2 O6'
_cell_volume 109.94323617
_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 0.25000000 0.25000000 0.25000000 1.0
Na Na1 1 0.75000000 0.75000000 0.75000000 1.0
Os Os2 1 0.00000000 0.00000000 -0.00000000 1.0
Os Os3 1 0.50000000 0.50000000 0.50000000 1.0
O O4 1 0.82828098 0.25000000 0.67171902 1.0
O O5 1 0.67171902 0.82828098 0.25000000 1.0
O O6 1 0.25000000 0.67171902 0.82828098 1.0
O O7 1 0.32828098 0.17171902 0.75000000 1.0
O O8 1 0.17171902 0.75000000 0.32828098 1.0
O O9 1 0.75000000 0.32828098 0.17171902 1.0
