material

KCuO

ID:

mp-1009020

DOI:

10.17188/1325189

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase Potassium 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
-0.377 eV

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

Energy Above Hull / Atom
0.855 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
3.89 g/cm3

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

Decomposes To
KCuO
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

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]
BN (mp-984) <1 0 0> <1 0 0> -3.725 313.6
LiNbO3 (mp-3731) <1 0 0> <1 1 0> -3.179 147.8
AlN (mp-661) <1 0 0> <1 1 0> -2.937 246.4
Te2W (mp-22693) <0 0 1> <1 1 0> -2.824 197.1
C (mp-48) <0 0 1> <1 0 0> -2.651 104.5
SiC (mp-7631) <0 0 1> <1 0 0> -2.632 174.2
SiC (mp-11714) <0 0 1> <1 0 0> -2.629 174.2
Ni (mp-23) <1 1 1> <1 0 0> -2.608 104.5
AlN (mp-661) <0 0 1> <1 0 0> -2.591 174.2
TiO2 (mp-390) <1 0 1> <1 0 0> -2.443 278.8
ZrO2 (mp-2858) <1 1 0> <1 0 0> -2.249 278.8
BN (mp-984) <1 1 1> <1 1 1> -2.168 241.4
C (mp-66) <1 0 0> <1 1 1> -1.807 301.8
KP(HO2)2 (mp-23959) <0 0 1> <1 1 1> -1.557 301.8
MgF2 (mp-1249) <1 0 1> <1 1 1> -1.532 241.4
CdWO4 (mp-19387) <0 1 0> <1 0 0> -1.224 348.5
NdGaO3 (mp-3196) <0 0 1> <1 0 0> -1.172 278.8
CdTe (mp-406) <1 1 1> <1 1 1> -1.016 241.4
ZnO (mp-2133) <1 1 1> <1 0 0> -1.014 278.8
CdS (mp-672) <1 0 0> <1 0 0> -1.004 174.2
ZnSe (mp-1190) <1 1 1> <1 1 1> -0.998 60.4
InSb (mp-20012) <1 1 1> <1 1 1> -0.971 241.4
GaAs (mp-2534) <1 1 1> <1 1 1> -0.904 60.4
Ge (mp-32) <1 1 1> <1 1 1> -0.762 60.4
C (mp-48) <1 0 0> <1 0 0> -0.704 313.6
C (mp-48) <1 1 1> <1 1 1> -0.696 241.4
CdS (mp-672) <1 1 0> <1 1 1> -0.670 301.8
LiGaO2 (mp-5854) <1 0 0> <1 1 0> -0.642 345.0
GaTe (mp-542812) <1 0 -1> <1 1 1> -0.591 301.8
BN (mp-984) <1 1 0> <1 1 0> -0.581 345.0
CdTe (mp-406) <1 1 0> <1 1 0> -0.531 197.1
CdWO4 (mp-19387) <1 1 0> <1 0 0> -0.530 209.1
ZnSe (mp-1190) <1 1 0> <1 1 0> -0.522 49.3
InSb (mp-20012) <1 1 0> <1 1 0> -0.508 197.1
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> -0.484 243.9
ZnO (mp-2133) <1 0 0> <1 1 0> -0.481 345.0
GaAs (mp-2534) <1 1 0> <1 1 0> -0.473 49.3
SiC (mp-8062) <1 1 1> <1 1 1> -0.467 241.4
YVO4 (mp-19133) <1 0 0> <1 1 1> -0.432 181.1
SiO2 (mp-6930) <1 0 1> <1 1 0> -0.423 147.8
PbS (mp-21276) <1 1 1> <1 1 1> -0.403 60.4
Ge (mp-32) <1 1 0> <1 1 0> -0.398 49.3
GaN (mp-804) <1 1 1> <1 0 0> -0.391 278.8
ZnO (mp-2133) <0 0 1> <1 0 0> -0.380 348.5
LiGaO2 (mp-5854) <0 1 0> <1 1 1> -0.372 301.8
LiAlO2 (mp-3427) <1 0 1> <1 1 0> -0.366 345.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> -0.362 98.6
WS2 (mp-224) <1 1 0> <1 1 1> -0.336 241.4
AlN (mp-661) <1 1 1> <1 1 0> -0.335 197.1
LiF (mp-1138) <1 1 0> <1 1 0> -0.334 49.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
97 20 20 0 0 0
20 97 20 0 0 0
20 20 97 0 0 0
0 0 0 -332 0 0
0 0 0 0 -332 0
0 0 0 0 0 -332
Compliance Tensor Sij (10-12Pa-1)
11.1 -1.9 -1.9 0 0 0
-1.9 11.1 -1.9 0 0 0
-1.9 -1.9 11.1 0 0 0
0 0 0 -3 0 0
0 0 0 0 -3 0
0 0 0 0 0 -3
Shear Modulus GV
-184 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
116 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
-34 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
-12.91
Poisson's Ratio
0.99

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
UC2 (mp-1008642) 0.0000 0.647 2
Mn2Sb (mp-1008875) 0.0000 0.074 2
Ti2Ge (mp-1008727) 0.0000 0.850 2
Ca2Pb (mp-1009756) 0.0000 0.039 2
Ca2Si (mp-1009733) 0.0000 0.014 2
MnRePt (mp-631353) 0.0000 1.196 3
CdNiP (mp-631410) 0.0000 0.861 3
BiBCl (mp-631539) 0.0000 2.065 3
ZnCuMo (mp-631379) 0.0000 1.034 3
ReSnGe (mp-631754) 0.0000 0.952 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
-3.5233 eV
Corrected Energy
-11.2721 eV
-11.2721 eV = -10.5698 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 188529
Submitted by
User remarks:
  • High pressure experimental phase
  • Potassium copper oxide (1/1/1)

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)