material

KScO2

ID:

mp-8188

DOI:

10.17188/1307950


Tags: High pressure experimental phase Potassium scandium oxide

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
-3.113 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
3.42 g/cm3

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

Decomposes To
Stable
Band Gap
3.625 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
KCl (mp-23193) <1 1 1> <0 0 1> 0.000 283.3
Ni (mp-23) <1 1 1> <0 0 1> 0.000 64.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.000 228.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.000 228.5
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.012 319.9
AlN (mp-661) <0 0 1> <0 0 1> 0.014 109.7
Ge (mp-32) <1 1 1> <0 0 1> 0.023 173.6
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.025 228.5
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.033 207.9
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.049 210.2
Ag (mp-124) <1 1 1> <0 0 1> 0.054 118.8
C (mp-48) <0 0 1> <0 0 1> 0.055 36.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.063 118.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.063 146.2
SiC (mp-11714) <1 0 1> <0 0 1> 0.064 292.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.067 173.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.099 91.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.100 310.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.106 173.6
GaN (mp-804) <1 1 0> <0 0 1> 0.112 146.2
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.114 255.9
Au (mp-81) <1 1 1> <0 0 1> 0.130 118.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.131 319.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.132 173.6
LaF3 (mp-905) <1 0 0> <0 0 1> 0.134 319.9
TePb (mp-19717) <1 1 0> <0 0 1> 0.141 182.8
PbS (mp-21276) <1 1 0> <0 0 1> 0.149 255.9
GaN (mp-804) <1 0 0> <1 0 0> 0.160 120.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.165 265.0
BN (mp-984) <1 1 1> <0 0 1> 0.166 310.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.168 109.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.175 255.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.180 109.7
NaCl (mp-22862) <1 1 0> <1 0 0> 0.180 180.1
GaN (mp-804) <1 1 1> <0 0 1> 0.183 155.4
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.187 255.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.192 120.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.193 228.5
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.198 319.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.199 54.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.202 137.1
KCl (mp-23193) <1 1 0> <0 0 1> 0.208 292.4
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.217 182.8
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.217 104.0
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.222 300.1
ZnO (mp-2133) <1 1 1> <0 0 1> 0.225 155.4
TePb (mp-19717) <1 1 1> <0 0 1> 0.228 228.5
GaN (mp-804) <0 0 1> <0 0 1> 0.235 9.1
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.240 319.9
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.244 283.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
214 61 36 6 0 0
61 214 36 -6 -0 0
36 36 190 0 -0 0
6 -6 0 44 0 -0
0 -0 -0 0 44 6
0 0 0 -0 6 77
Compliance Tensor Sij (10-12Pa-1)
5.2 -1.4 -0.7 -0.9 0 0
-1.4 5.2 -0.7 0.9 0 0
-0.7 -0.7 5.5 0 0 0
-0.9 0.9 0 23.2 0 0
0 0 0 0 23.2 -1.8
0 0 0 0 -1.8 13.2
Shear Modulus GV
65 GPa
Bulk Modulus KV
98 GPa
Shear Modulus GR
59 GPa
Bulk Modulus KR
97 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
98 GPa
Elastic Anisotropy
0.53
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na3Co2SbO6 (mp-19087) 0.7054 0.000 4
Na3Ni2SbO6 (mp-971678) 0.6747 0.000 4
Na3Co2SbO6 (mp-561940) 0.7374 0.098 4
Li2VO2F (mp-763175) 0.7414 0.095 4
Bi8Se7 (mp-680214) 0.5102 0.011 2
Sb2Te3 (mp-1201) 0.5101 1.017 2
SbTe (mp-7716) 0.5162 0.854 2
Ag2O (mp-7711) 0.4312 0.116 2
AlCl3 (mp-25470) 0.2126 0.910 2
RbYO2 (mp-14437) 0.0714 0.000 3
Ca2BrN (mp-23009) 0.0793 0.000 3
RbDyO2 (mp-7476) 0.0722 0.000 3
RbHoO2 (mp-6978) 0.0697 0.000 3
RbErO2 (mp-7477) 0.0755 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 K_sv Sc_sv
Final Energy/Atom
-7.0894 eV
Corrected Energy
-29.7622 eV
-29.7622 eV = -28.3577 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 34958
Submitted by
User remarks:
  • High pressure experimental phase
  • Potassium scandium 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)