material

SrCoO3

ID:

mp-542102

DOI:

10.17188/1266392


Tags: Strontium cobaltate(IV)

Material Details

Final Magnetic Moment
2.903 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
-1.979 eV

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

Energy Above Hull / Atom
0.065 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
5.67 g/cm3

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

Decomposes To
O2 + SrCo6O11 + Sr6(CoO3)5
Band Gap
0.099 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
Pm3m [221]
Hall
-P 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]
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.000 167.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.001 133.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 188.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.001 230.3
BN (mp-984) <1 1 0> <1 1 0> 0.001 167.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.002 133.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.002 76.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.002 188.4
Ge (mp-32) <1 0 0> <1 0 0> 0.005 133.2
Ge (mp-32) <1 1 0> <1 1 0> 0.005 188.4
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.009 310.9
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.009 62.8
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.017 222.1
Cu (mp-30) <1 0 0> <1 0 0> 0.020 118.4
Cu (mp-30) <1 1 0> <1 1 0> 0.022 167.5
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.024 281.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.025 62.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.029 133.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.029 83.7
SiC (mp-7631) <1 0 1> <1 0 0> 0.031 236.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.031 188.4
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.033 296.1
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.035 222.1
AlN (mp-661) <0 0 1> <1 1 1> 0.040 25.6
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.042 281.3
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.043 310.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.049 29.6
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.050 251.7
InSb (mp-20012) <1 1 0> <1 1 0> 0.050 62.8
InSb (mp-20012) <1 1 1> <1 1 1> 0.051 76.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.052 41.9
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.053 310.9
Si (mp-149) <1 0 0> <1 0 0> 0.054 29.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.054 133.2
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.057 281.3
Si (mp-149) <1 1 0> <1 1 0> 0.058 41.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.059 188.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.064 62.8
CdTe (mp-406) <1 1 1> <1 1 1> 0.066 76.9
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.071 25.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.080 74.0
C (mp-48) <1 0 1> <1 0 0> 0.080 222.1
Te2W (mp-22693) <1 0 0> <1 1 0> 0.085 293.1
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.092 325.7
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.095 296.1
TiO2 (mp-390) <1 1 0> <1 1 0> 0.098 104.7
LaF3 (mp-905) <0 0 1> <1 1 1> 0.105 179.5
C (mp-66) <1 1 1> <1 1 0> 0.116 335.0
BN (mp-984) <1 1 1> <1 0 0> 0.119 236.9
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.122 146.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
198 102 102 0 0 0
102 198 102 0 0 0
102 102 198 0 0 0
0 0 0 92 0 0
0 0 0 0 92 0
0 0 0 0 0 92
Compliance Tensor Sij (10-12Pa-1)
7.8 -2.7 -2.7 0 0 0
-2.7 7.8 -2.7 0 0 0
-2.7 -2.7 7.8 0 0 0
0 0 0 10.8 0 0
0 0 0 0 10.8 0
0 0 0 0 0 10.8
Shear Modulus GV
74 GPa
Bulk Modulus KV
134 GPa
Shear Modulus GR
67 GPa
Bulk Modulus KR
134 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
134 GPa
Elastic Anisotropy
0.54
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
10
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Sr_sv Co O
Final Energy/Atom
-5.9027 eV
Corrected Energy
-33.4944 eV
-33.4944 eV = -29.5136 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction) - 1.8740 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77142

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)