material

KCuO
ID:

mp-7911
DOI:

10.17188/1307816

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
NM
Formation Energy / Atom
-1.230 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
3.24 g/cm3

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

Decomposes To
Stable
Band Gap
1.356 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

Electronic Structure

Topological data for ICSD ID 40158 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
CdTe (mp-406) <1 0 0> <0 0 1> 0.001 87.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.003 87.7
CdS (mp-672) <1 0 0> <1 0 0> 0.005 260.0
AlN (mp-661) <0 0 1> <1 0 1> 0.005 101.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.007 87.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.009 220.6
Au (mp-81) <1 0 0> <0 0 1> 0.016 87.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.020 312.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.022 87.7
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.023 220.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.027 156.0
Cu (mp-30) <1 1 0> <1 0 0> 0.028 312.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.035 52.0
InP (mp-20351) <1 0 0> <0 0 1> 0.035 175.4
Al2O3 (mp-1143) <1 1 0> <1 1 0> 0.037 220.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.041 312.0
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.041 220.6
GaN (mp-804) <1 1 0> <1 1 0> 0.042 147.1
WS2 (mp-224) <1 1 0> <1 0 0> 0.043 156.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.044 87.7
Ag (mp-124) <1 0 0> <0 0 1> 0.044 87.7
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.047 294.1
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.051 220.6
Mg (mp-153) <1 1 0> <1 1 0> 0.059 147.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.063 52.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.064 175.4
C (mp-66) <1 1 0> <1 0 0> 0.066 312.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.067 312.0
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.068 220.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.069 312.0
TePb (mp-19717) <1 0 0> <0 0 1> 0.072 87.7
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.073 156.0
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.086 208.0
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.091 208.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.099 312.0
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.100 220.6
SiC (mp-11714) <1 0 1> <1 1 1> 0.101 228.9
WS2 (mp-224) <1 1 1> <1 0 0> 0.104 156.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.107 312.0
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.109 220.6
GaTe (mp-542812) <1 0 0> <1 0 0> 0.115 312.0
TePb (mp-19717) <1 1 0> <1 0 0> 0.119 312.0
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.132 220.6
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.132 147.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.136 156.0
Mg (mp-153) <0 0 1> <1 0 0> 0.137 52.0
Ni (mp-23) <1 0 0> <1 0 0> 0.139 260.0
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.141 228.9
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.155 294.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.155 156.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
54 15 15 0 0 0
15 57 25 0 0 0
15 25 57 0 0 0
0 0 0 20 0 0
0 0 0 0 9 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
20.7 -3.7 -3.7 0 0 0
-3.7 22.4 -8.9 0 0 0
-3.7 -8.9 22.4 0 0 0
0 0 0 49.2 0 0
0 0 0 0 117.2 0
0 0 0 0 0 117.2
Shear Modulus GV
15 GPa
Bulk Modulus KV
31 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
0.91
Poisson's Ratio
0.30

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
3.22 0.00 -0.00
0.00 4.06 0.00
-0.00 0.00 4.06
Dielectric Tensor εij (total)
5.70 0.00 -0.00
0.00 7.27 0.00
-0.00 0.00 7.27
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
3.78
Polycrystalline dielectric constant εpoly
(total)
6.74
Refractive Index n
1.94
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbCuO (mp-7470) 0.1263 0.000 3
CsAuO (mp-9986) 0.2809 0.000 3
CsAgO (mp-8666) 0.1183 0.000 3
RbAgO (mp-8603) 0.1821 0.000 3
RbAuO (mp-10547) 0.2490 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: K_sv Cu_pv O
Final Energy/Atom
-4.3817 eV
Corrected Energy
-55.3278 eV
Uncorrected energy = -52.5798 eV Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV Corrected energy = -55.3278 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 25695
  • 40158
Submitted by
User remarks:
  • Potassium copper(I) oxide

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)