material

NaCuO

ID:

mp-7469

DOI:

10.17188/1288472


Tags: Sodium oxocuprate(I) High pressure experimental phase Sodium copper oxide (1/1/1)

Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.242 eV

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

Energy Above Hull / Atom
0.000 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
3.66 g/cm3

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

Decomposes To
Stable
Band Gap
1.272 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.003 157.3
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.004 167.7
Au (mp-81) <1 1 0> <1 1 0> 0.004 296.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.005 78.6
Au (mp-81) <1 0 0> <0 0 1> 0.006 157.3
Cu (mp-30) <1 1 0> <1 0 0> 0.016 167.7
AlN (mp-661) <1 0 0> <1 1 0> 0.019 237.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.021 314.5
Ag (mp-124) <1 1 0> <1 1 0> 0.021 296.4
GaTe (mp-542812) <1 0 1> <1 1 0> 0.022 296.4
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.023 177.9
C (mp-66) <1 0 0> <1 0 0> 0.025 293.5
CdS (mp-672) <1 1 0> <1 0 0> 0.026 251.5
Ag (mp-124) <1 0 0> <0 0 1> 0.027 157.3
AlN (mp-661) <0 0 1> <1 1 1> 0.029 295.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.035 314.5
CdSe (mp-2691) <1 1 1> <1 0 1> 0.036 267.3
GaSb (mp-1156) <1 1 1> <1 0 1> 0.036 267.3
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.039 267.3
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.039 267.3
PbSe (mp-2201) <1 1 1> <1 0 1> 0.040 267.3
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.041 314.5
C (mp-48) <1 0 1> <1 0 0> 0.043 335.4
Mg (mp-153) <1 0 1> <1 0 0> 0.049 167.7
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.050 235.9
C (mp-66) <1 1 1> <1 0 1> 0.050 89.1
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.055 89.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.059 78.6
C (mp-48) <0 0 1> <1 0 0> 0.060 335.4
ZnTe (mp-2176) <1 1 1> <1 0 1> 0.060 267.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.064 157.3
SiC (mp-11714) <1 1 0> <1 0 1> 0.064 267.3
InAs (mp-20305) <1 1 1> <1 0 1> 0.066 267.3
Mg (mp-153) <0 0 1> <1 1 0> 0.066 237.1
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.067 237.1
WS2 (mp-224) <0 0 1> <1 1 0> 0.067 237.1
InP (mp-20351) <1 0 0> <0 0 1> 0.071 314.5
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.072 178.2
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.072 296.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.081 78.6
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.083 209.6
Ni (mp-23) <1 1 0> <1 0 0> 0.084 335.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.085 41.9
Te2W (mp-22693) <0 0 1> <1 1 0> 0.088 177.9
SiC (mp-8062) <1 0 0> <1 0 1> 0.089 267.3
PbSe (mp-2201) <1 1 0> <1 0 0> 0.091 167.7
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.100 293.5
CsI (mp-614603) <1 0 0> <0 0 1> 0.101 314.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.102 78.6
Ni (mp-23) <1 0 0> <1 0 0> 0.106 293.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
75 22 22 0 0 0
22 85 41 0 0 0
22 41 85 0 0 0
0 0 0 33 0 0
0 0 0 0 15 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
14.8 -2.6 -2.6 0 0 0
-2.6 15.8 -7 0 0 0
-2.6 -7 15.8 0 0 0
0 0 0 30.6 0 0
0 0 0 0 68.2 0
0 0 0 0 0 68.2
Shear Modulus GV
23 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaAgO (mp-6983) 0.2902 0.000 3
KAgO (mp-3074) 0.1390 0.000 3
RbAuO (mp-10547) 0.3391 0.000 3
RbAgO (mp-8603) 0.2564 0.000 3
KCuO (mp-7911) 0.3363 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: O Na_pv Cu_pv
Final Energy/Atom
-4.4568 eV
Corrected Energy
-56.2910 eV
-56.2910 eV = -53.4818 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15099
  • 40157
  • 49756
  • 188521
Submitted by
User remarks:
  • High pressure experimental phase
  • Sodium oxocuprate(I)

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)