material

SrO2

ID:

mp-2697

DOI:

10.17188/1201270


Tags: Strontium peroxide

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
-2.207 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
4.56 g/cm3

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

Decomposes To
Stable
Band Gap
2.850 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
InP (mp-20351) <1 0 0> <0 0 1> 0.000 319.2
C (mp-66) <1 0 0> <0 0 1> 0.000 12.8
SiC (mp-11714) <1 1 1> <1 0 0> 0.001 219.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.002 183.8
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.003 110.3
InP (mp-20351) <1 1 1> <1 1 1> 0.004 183.8
C (mp-66) <1 1 1> <1 1 1> 0.005 110.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.006 63.8
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.007 219.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.010 137.6
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.013 257.3
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.014 76.6
Si (mp-149) <1 1 1> <1 1 1> 0.015 257.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.017 63.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.019 63.8
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.022 217.1
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.023 55.0
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.024 114.9
WS2 (mp-224) <1 0 1> <0 0 1> 0.025 229.8
GaSb (mp-1156) <1 1 0> <1 0 0> 0.027 219.3
CdSe (mp-2691) <1 1 0> <1 0 0> 0.028 219.3
PbSe (mp-2201) <1 1 0> <1 0 0> 0.030 219.3
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.032 89.4
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.033 219.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.036 114.9
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.037 310.2
SiC (mp-11714) <1 1 0> <1 0 0> 0.041 219.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.043 268.1
LaF3 (mp-905) <0 0 1> <1 1 1> 0.046 183.8
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.047 183.8
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.048 110.3
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.049 137.9
Ag (mp-124) <1 1 0> <1 0 1> 0.052 220.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.053 63.8
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.054 229.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.056 114.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.056 137.9
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.058 76.6
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.059 172.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.064 268.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.066 153.2
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.069 219.3
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.070 319.2
TiO2 (mp-390) <1 1 1> <1 0 0> 0.070 219.3
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.072 153.2
InAs (mp-20305) <1 1 0> <1 0 0> 0.078 219.3
Au (mp-81) <1 1 0> <1 0 1> 0.080 220.1
GaSe (mp-1943) <1 0 0> <1 0 1> 0.081 137.6
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.082 127.7
SiC (mp-7631) <1 0 1> <1 0 1> 0.088 330.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
164 55 37 0 0 0
55 164 37 0 0 0
37 37 89 -0 0 0
0 0 -0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
7.2 -1.9 -2.2 0 0 0
-1.9 7.2 -2.2 0 0 0
-2.2 -2.2 13 0 0 0
0 0 0 39.1 0 0
0 0 0 0 39.1 0
0 0 0 0 0 17.6
Shear Modulus GV
41 GPa
Bulk Modulus KV
75 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
68 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
71 GPa
Elastic Anisotropy
0.87
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
59
U Values
--
Pseudopotentials
VASP PAW: O Sr_sv
Final Energy/Atom
-5.7480 eV
Corrected Energy
-18.1766 eV
-18.1766 eV = -17.2441 eV (uncorrected energy) - 0.9324 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24249
  • 647474

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)