material

Na(Cu3O4)2

ID:

mp-758835

DOI:

10.17188/1291161


Material Details

Final Magnetic Moment
0.187 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-1.016 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.009 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.59 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Cu2O3 + NaCuO2 + CuO
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiF (mp-1138) <1 0 0> <1 0 0> 0.030 84.0
C (mp-66) <1 0 0> <1 0 0> 0.067 168.0
Ge (mp-32) <1 0 0> <1 0 0> 0.071 168.0
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.073 237.6
Cu (mp-30) <1 0 0> <1 0 0> 0.075 168.0
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.121 252.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.134 168.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.150 118.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.183 168.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.203 252.0
GaSe (mp-1943) <0 0 1> <1 0 0> 0.226 252.0
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.232 252.0
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 0.262 252.0
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.285 118.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.330 84.0
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.332 118.8
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.351 252.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.361 84.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.363 118.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.367 84.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.369 118.8
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 0.393 252.0
SiC (mp-7631) <1 1 0> <1 1 0> 0.404 237.6
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.404 252.0
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.429 252.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.865 118.8
CdTe (mp-406) <1 0 0> <1 0 0> 1.117 84.0
CdTe (mp-406) <1 1 0> <1 1 0> 1.124 118.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
165 96 96 0 0 0
96 165 96 0 0 0
96 96 165 0 0 0
0 0 0 38 0 0
0 0 0 0 38 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
10.6 -3.9 -3.9 0 0 0
-3.9 10.6 -3.9 0 0 0
-3.9 -3.9 10.6 0 0 0
0 0 0 26.6 0 0
0 0 0 0 26.6 0
0 0 0 0 0 26.6
Shear Modulus GV
36 GPa
Bulk Modulus KV
119 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
119 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn(Cu3O4)2 (mp-769761) 0.3208 0.000 3
Cu6PbO8 (mp-559633) 0.0286 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Na_pv Cu_pv O
Final Energy/Atom
-5.0078 eV
Corrected Energy
-80.7347 eV
-80.7347 eV = -75.1164 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)