Basic Information
Formula
NaCuO
MP-ID
mp-1008867
Elements
3
Sites
3
Density
4.4454
g/cm³
Volume
38.30
ų
Cell a
3.7836
Å
Cell b
3.7836
Å
Cell c
3.7836
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 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.90 | 3.0893 | 55.6 | (1,1,1) |
| 33.49 | 2.6754 | 72.7 | (1,1,0) |
| 48.10 | 1.8918 | 100.0 | (2,1,1) |
| 57.09 | 1.6134 | 21.9 | (2,2,1) |
| 59.88 | 1.5447 | 17.5 | (2,2,2) |
| 70.38 | 1.3377 | 13.7 | (2,2,0) |
| 77.81 | 1.2276 | 8.3 | (3,1,1) |
| 80.23 | 1.1965 | 21.0 | (3,2,1) |
| 89.79 | 1.0922 | 26.7 | (3,3,2) |
Energy Properties
Formation Energy/atom
-0.68639
eV/atom
Energy/atom
-4.14935
eV/atom
Energy above Hull
0.5397
eV/atom
Uncorrected Energy
-3.9204
eV/atom
Volume/atom
12.77
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
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
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
0.4011
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.305%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0335
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.539
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008867
Reference Citation
The crystal structure and related material properties of NaCuO were obtained from the Materials Project database (MP-ID: mp-1008867, 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_NaCuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78363363
_cell_length_b 3.78363363
_cell_length_c 3.78363363
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCuO
_chemical_formula_sum 'Na1 Cu1 O1'
_cell_volume 38.30118707
_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
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.25000000 0.25000000 0.25000000 1.0
