material

ScHO2

ID:

mp-755318

DOI:

10.17188/1289902


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
-2.953 eV

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

Energy Above Hull / Atom
0.055 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
3.16 g/cm3

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

Decomposes To
ScHO2
Band Gap
3.689 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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]
GaAs (mp-2534) <1 1 1> <0 0 1> 0.001 172.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.002 144.9
Ge (mp-32) <1 1 1> <0 0 1> 0.005 172.0
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.007 152.3
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.009 263.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.009 172.0
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.014 226.4
TiO2 (mp-390) <1 0 0> <1 0 1> 0.021 184.0
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.025 146.5
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.028 87.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.032 108.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.037 108.7
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.038 217.3
GaN (mp-804) <1 1 1> <0 0 1> 0.039 153.9
BN (mp-984) <1 1 1> <0 0 1> 0.039 307.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.042 226.4
Ni (mp-23) <1 1 1> <0 0 1> 0.044 63.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.047 54.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.050 280.7
LiTaO3 (mp-3666) <1 1 0> <1 1 0> 0.055 253.8
InSb (mp-20012) <1 1 1> <0 0 1> 0.055 226.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.056 117.2
GaN (mp-804) <0 0 1> <0 0 1> 0.063 9.1
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.066 253.8
InAs (mp-20305) <1 1 0> <1 0 0> 0.066 322.3
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.074 135.8
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.077 322.3
SiC (mp-11714) <1 0 1> <1 1 1> 0.078 257.8
BN (mp-984) <1 0 0> <1 0 1> 0.095 153.3
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.098 280.7
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.100 289.8
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.103 316.9
AlN (mp-661) <0 0 1> <0 0 1> 0.112 108.7
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.116 253.5
KCl (mp-23193) <1 1 0> <1 0 0> 0.120 58.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.128 63.4
LiTaO3 (mp-3666) <1 1 1> <1 1 0> 0.129 253.8
CsI (mp-614603) <1 1 1> <0 0 1> 0.132 108.7
Cu (mp-30) <1 1 0> <1 1 0> 0.134 203.0
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.138 214.7
PbS (mp-21276) <1 1 0> <0 0 1> 0.138 253.5
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.139 208.3
CdS (mp-672) <1 1 1> <0 0 1> 0.142 316.9
GaN (mp-804) <1 0 1> <0 0 1> 0.157 135.8
GaN (mp-804) <1 0 0> <1 0 0> 0.164 117.2
MgO (mp-1265) <1 1 0> <0 0 1> 0.167 181.1
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.169 205.1
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.173 117.7
KCl (mp-23193) <1 0 0> <1 0 1> 0.176 122.7
InP (mp-20351) <1 1 0> <0 0 1> 0.176 253.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
264 83 88 0 0 0
83 264 88 0 0 0
88 88 384 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 90
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.1 -0.7 0 0 0
-1.1 4.4 -0.7 0 0 0
-0.7 -0.7 2.9 0 0 0
0 0 0 52.5 0 0
0 0 0 0 52.5 0
0 0 0 0 0 11.1
Shear Modulus GV
69 GPa
Bulk Modulus KV
159 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
154 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
157 GPa
Elastic Anisotropy
4.40
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CoHO2 (mp-743839) 0.1563 0.085 3
HoHO2 (mp-755716) 0.1922 0.086 3
CaCN2 (mp-4124) 0.1908 0.000 3
CdCN2 (mp-10969) 0.1643 0.000 3
NaHF2 (mp-27837) 0.1992 0.000 3
NaCNO (mp-546500) 0.3013 0.000 4
NaAg(CN)2 (mp-568422) 0.5336 0.217 4
NaCSN (mp-6633) 0.6553 0.000 4
KAg(CN)2 (mp-582994) 0.6382 0.191 4
KAu(CN)2 (mp-672348) 0.6277 0.117 4
NaN3 (mp-22003) 0.4082 0.000 2
NaN3 (mp-570538) 0.4911 0.000 2
NaN3 (mp-1066400) 0.2583 0.002 2
NaN3 (mp-1064952) 0.4449 0.002 2
LiN3 (mp-2659) 0.4430 0.000 2
Sr2LiCBr3N2 (mp-569782) 0.7303 0.000 5
LiEu2CBr3N2 (mp-568863) 0.7329 0.000 5
K2NaAg3(CN)6 (mp-6855) 0.7474 0.207 5
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: Sc_sv H O
Final Energy/Atom
-7.4690 eV
Corrected Energy
-62.5002 eV
Uncorrected energy = -59.7522 eV Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV Corrected energy = -62.5002 eV

Detailed input parameters and outputs for all calculations


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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)