Basic Information
Formula
NaAgO
MP-ID
mp-1008866
Elements
3
Sites
3
Density
5.2386
g/cm³
Volume
46.55
ų
Cell a
4.0378
Å
Cell b
4.0378
Å
Cell c
4.0378
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.05 | 3.2969 | 94.5 | (1,1,1) |
| 31.33 | 2.8552 | 86.6 | (1,1,0) |
| 44.90 | 2.0189 | 100.0 | (2,1,1) |
| 53.20 | 1.7217 | 40.8 | (2,2,1) |
| 55.77 | 1.6484 | 21.8 | (2,2,2) |
| 65.37 | 1.4276 | 14.7 | (2,2,0) |
| 72.10 | 1.3101 | 16.2 | (3,2,2) |
| 74.28 | 1.2769 | 27.2 | (3,2,1) |
| 82.81 | 1.1656 | 29.0 | (3,1,0) |
| 89.09 | 1.0990 | 13.3 | (3,2,0) |
Energy Properties
Formation Energy/atom
-0.74506
eV/atom
Energy/atom
-3.78927
eV/atom
Energy above Hull
0.2918
eV/atom
Uncorrected Energy
-3.5603
eV/atom
Volume/atom
15.52
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
59.264
GPa
GVRH
20.866
GPa
Young's Modulus E
56.023
GPa
Poisson Ratio ν
0.342
Pugh Ratio K/G
2.840
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
2.071
Lame λ
45.353
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.2871
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.295%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0317
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.611
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008866
Reference Citation
The crystal structure and related material properties of NaAgO were obtained from the Materials Project database (MP-ID: mp-1008866, 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_NaAgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03783569
_cell_length_b 4.03783569
_cell_length_c 4.03783569
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAgO
_chemical_formula_sum 'Na1 Ag1 O1'
_cell_volume 46.55120532
_cell_formula_units_Z 1
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 0.50000000 0.50000000 0.50000000 1.0
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.25000000 0.25000000 0.25000000 1.0
