material

KCuO

ID:

mp-1009020

DOI:

10.17188/1325189


Material Details

Final Magnetic Moment
-0.001 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
-0.379 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
3.83 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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: K_sv Cu_pv O
Final Energy/Atom
-3.5230 eV
Corrected Energy
-11.2714 eV
-11.2714 eV = -10.5691 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • new ICSD batch
  • MP user submission

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)