material

Sr2CoO3

ID:

mp-644424

DOI:

10.17188/1280446


Material Details

Final Magnetic Moment
3.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.273 eV

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

Energy Above Hull / Atom
0.254 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
3.46 g/cm3

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

Decomposes To
SrO + CoO
Band Gap
0.940 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 99894 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

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%)

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]
WSe2 (mp-1821) <1 1 0> <1 0 -1> 0.004 174.1
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.013 312.1
CaCO3 (mp-3953) <1 0 0> <1 0 -1> 0.021 174.1
SiO2 (mp-6930) <0 0 1> <1 0 -1> 0.023 174.1
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.027 224.6
BN (mp-984) <0 0 1> <1 0 -1> 0.033 174.1
GaN (mp-804) <1 1 0> <0 1 0> 0.038 323.1
SiC (mp-7631) <1 0 0> <1 0 1> 0.038 187.3
ZrO2 (mp-2858) <1 0 -1> <1 0 -1> 0.041 290.1
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.047 124.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.053 199.7
AlN (mp-661) <1 1 0> <1 0 0> 0.054 54.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.054 199.7
NaCl (mp-22862) <1 1 0> <0 1 0> 0.060 323.1
AlN (mp-661) <1 0 0> <1 0 1> 0.062 62.4
Al (mp-134) <1 1 1> <0 0 1> 0.066 199.7
Mg (mp-153) <1 0 0> <1 0 1> 0.070 249.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.075 324.5
Ag (mp-124) <1 0 0> <0 0 1> 0.079 224.6
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.081 178.1
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.085 323.1
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.096 54.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.098 124.8
InSb (mp-20012) <1 0 0> <0 1 1> 0.103 178.1
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.111 307.5
Au (mp-81) <1 0 0> <0 0 1> 0.116 224.6
TiO2 (mp-390) <1 1 0> <1 0 1> 0.116 312.1
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.119 161.6
CdTe (mp-406) <1 0 0> <0 1 1> 0.123 178.1
GaN (mp-804) <1 0 0> <1 0 1> 0.125 249.7
GaAs (mp-2534) <1 1 0> <0 1 0> 0.128 323.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.129 199.7
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.132 187.3
CsI (mp-614603) <1 0 0> <0 0 1> 0.138 124.8
Cu (mp-30) <1 0 0> <0 0 1> 0.140 224.6
Al (mp-134) <1 1 0> <1 1 0> 0.145 230.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.149 349.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.152 230.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.158 199.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.158 224.6
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.162 324.5
Te2W (mp-22693) <0 1 0> <0 0 1> 0.172 324.5
Al2O3 (mp-1143) <1 0 0> <1 1 -1> 0.177 316.7
WSe2 (mp-1821) <1 0 0> <0 1 1> 0.178 296.8
CaCO3 (mp-3953) <0 0 1> <1 0 -1> 0.181 174.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.181 124.8
SiC (mp-11714) <1 0 1> <0 1 0> 0.183 161.6
Mg (mp-153) <1 1 0> <0 1 0> 0.188 323.1
Ag (mp-124) <1 1 0> <1 0 0> 0.188 219.4
BN (mp-984) <1 1 0> <0 1 0> 0.192 269.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
151 42 44 0 0 0
42 138 45 0 0 0
44 45 162 0 0 0
0 0 0 45 0 0
0 0 0 0 42 0
0 0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
7.6 -1.8 -1.5 0 0 0
-1.8 8.4 -1.8 0 0 0
-1.5 -1.8 7.1 0 0 0
0 0 0 22.1 0 0
0 0 0 0 23.5 0
0 0 0 0 0 23
Shear Modulus GV
48 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na6Sn2O7 (mp-777814) 0.6336 0.074 3
Li2PrO3 (mp-5446) 0.6302 0.153 3
Ca2CoO3 (mp-31623) 0.4567 0.231 3
Ca2CoO3 (mvc-16207) 0.4548 0.231 3
CaGaN (mp-7263) 0.6211 0.000 3
Li2Cr2SiO6 (mp-762403) 0.6383 0.251 4
Li2Ti2VO6 (mp-763679) 0.6180 0.064 4
Li2Mn2NiO6 (mp-762672) 0.6149 0.066 4
Li4FeOF5 (mp-779064) 0.6383 0.093 4
Li2Fe2NiO6 (mp-762754) 0.6416 0.118 4
V6C5 (mp-28731) 0.6883 0.000 2
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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Sr_sv Co O
Final Energy/Atom
-5.8312 eV
Corrected Energy
-38.6864 eV
Uncorrected energy = -34.9874 eV Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV Composition-based energy adjustment (-1.638 eV/atom x 1.0 atoms) = -1.6380 eV Corrected energy = -38.6864 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 99894
Submitted by
User remarks:
  • Strontium cobalt oxide (2/2.8/6.59) - Ge-doped

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)