material

SrO

ID:

mp-2472

DOI:

10.17188/1183681


Tags: Strontium oxide Strontium oxide (1/1) Strontium oxide - B1

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
Unknown
Formation Energy / Atom
-3.094 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
4.88 g/cm3

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

Decomposes To
Stable
Band Gap
3.275 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
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]
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.001 140.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.002 140.8
C (mp-66) <1 0 0> <1 0 0> 0.002 216.8
GaN (mp-804) <0 0 1> <1 1 1> 0.002 187.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.002 108.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.003 345.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.003 243.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.004 76.7
Mg (mp-153) <0 0 1> <1 1 1> 0.004 140.8
PbS (mp-21276) <1 1 1> <1 1 1> 0.004 187.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.004 153.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.006 328.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.007 298.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.013 243.9
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.015 216.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.019 345.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.019 243.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.020 216.8
AlN (mp-661) <0 0 1> <1 1 1> 0.021 328.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.021 115.0
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.022 140.8
C (mp-48) <1 0 1> <1 0 0> 0.023 298.1
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.027 306.6
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.042 189.7
Mg (mp-153) <1 1 1> <1 0 0> 0.045 243.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.050 27.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.053 216.8
Mg (mp-153) <1 1 0> <1 1 0> 0.059 115.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.069 153.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.081 345.0
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.086 189.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.089 140.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.097 243.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.105 216.8
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.115 189.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.126 216.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.128 135.5
GaN (mp-804) <1 1 0> <1 1 0> 0.139 115.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.145 135.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.154 108.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.163 243.9
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.168 328.6
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.174 216.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.176 38.3
C (mp-48) <0 0 1> <1 1 0> 0.178 191.7
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.183 345.0
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.189 216.8
InP (mp-20351) <1 1 1> <1 1 1> 0.191 187.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.192 27.1
InP (mp-20351) <1 1 0> <1 1 0> 0.192 153.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
166 48 48 0 0 0
48 166 48 0 0 0
48 48 166 0 0 0
0 0 0 54 0 0
0 0 0 0 54 0
0 0 0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
7 -1.6 -1.6 0 0 0
-1.6 7 -1.6 0 0 0
-1.6 -1.6 7 0 0 0
0 0 0 18.4 0 0
0 0 0 0 18.4 0
0 0 0 0 0 18.4
Shear Modulus GV
56 GPa
Bulk Modulus KV
87 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
87 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
87 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: O Sr_sv
Final Energy/Atom
-6.0523 eV
Corrected Energy
-12.8069 eV
-12.8069 eV = -12.1046 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 180194
  • 181061
  • 28904
  • 163625
  • 105548
  • 26960
  • 52276
  • 109461
  • 249178
  • 181274

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)