material

Sr2CoO4

ID:

mp-18724

DOI:

10.17188/1193405


Tags: Distrontium cobalt(IV) tetroxide

Material Details

Final Magnetic Moment
3.004 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
-2.384 eV

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

Energy Above Hull / Atom
0.011 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
5.22 g/cm3

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

Decomposes To
Sr2CoO4
Band Gap
0.000 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

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%)

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]
C (mp-48) <1 0 0> <0 0 1> -1.827 58.1
YAlO3 (mp-3792) <0 1 0> <0 0 1> -1.762 116.2
CdWO4 (mp-19387) <0 0 1> <0 0 1> -1.096 276.0
GaP (mp-2490) <1 1 1> <0 0 1> -0.979 261.5
Si (mp-149) <1 1 1> <0 0 1> -0.976 261.5
CeO2 (mp-20194) <1 1 1> <0 0 1> -0.972 261.5
CdWO4 (mp-19387) <0 1 0> <0 0 1> -0.963 130.8
CaF2 (mp-2741) <1 1 1> <0 0 1> -0.946 261.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> -0.896 87.2
SiC (mp-11714) <1 0 0> <0 0 1> -0.876 348.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> -0.870 145.3
SiO2 (mp-6930) <1 0 1> <0 0 1> -0.846 319.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> -0.800 217.9
CsI (mp-614603) <1 1 1> <0 0 1> -0.732 217.9
Te2Mo (mp-602) <1 1 0> <0 0 1> -0.674 290.6
Ga2O3 (mp-886) <1 0 1> <0 0 1> -0.519 232.4
C (mp-48) <0 0 1> <0 0 1> -0.489 130.8
ZrO2 (mp-2858) <1 1 -1> <0 0 1> -0.454 232.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> -0.414 217.9
ZrO2 (mp-2858) <1 1 1> <0 0 1> -0.385 261.5
BN (mp-984) <1 0 0> <0 0 1> -0.336 58.1
NdGaO3 (mp-3196) <1 1 1> <1 0 1> -0.323 202.0
CdS (mp-672) <1 0 1> <0 0 1> -0.299 290.6
TeO2 (mp-2125) <0 0 1> <0 0 1> -0.284 130.8
TiO2 (mp-390) <1 0 1> <0 0 1> -0.276 116.2
NdGaO3 (mp-3196) <1 0 0> <1 0 1> -0.242 303.0
BaTiO3 (mp-5986) <1 0 0> <0 0 1> -0.229 334.1
CdS (mp-672) <1 0 0> <1 0 0> -0.221 338.5
SiC (mp-7631) <1 0 0> <0 0 1> -0.203 232.4
MgF2 (mp-1249) <1 1 0> <1 0 1> -0.189 252.5
YAlO3 (mp-3792) <1 0 0> <1 0 1> -0.186 202.0
TiO2 (mp-390) <1 0 0> <0 0 1> -0.172 72.6
Al2O3 (mp-1143) <1 1 0> <0 0 1> -0.151 217.9
BN (mp-984) <1 1 1> <0 0 1> -0.076 232.4
Te2W (mp-22693) <1 0 0> <0 0 1> -0.072 290.6
InSb (mp-20012) <1 1 0> <1 0 1> -0.071 252.5
CdTe (mp-406) <1 1 0> <1 0 1> -0.069 252.5
Ga2O3 (mp-886) <1 0 0> <1 0 0> -0.045 145.1
TeO2 (mp-2125) <0 1 1> <1 0 1> -0.036 151.5
Au (mp-81) <1 1 0> <0 0 1> -0.022 319.6
Ag (mp-124) <1 1 0> <0 0 1> -0.018 319.6
GaSe (mp-1943) <1 0 1> <0 0 1> -0.012 276.0
NdGaO3 (mp-3196) <1 0 1> <0 0 1> -0.008 217.9
LiF (mp-1138) <1 1 1> <1 0 1> -0.002 202.0
ZnO (mp-2133) <1 0 1> <0 0 1> -0.000 217.9
GaSe (mp-1943) <0 0 1> <1 0 1> -0.000 50.5
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.002 290.6
Al (mp-134) <1 0 0> <0 0 1> 0.002 130.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.003 72.6
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.003 72.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-6 298 72 0 0 0
298 -57 72 0 0 0
72 72 191 0 0 0
0 0 0 54 0 0
0 0 0 0 52 0
0 0 0 0 0 67
Compliance Tensor Sij (10-12Pa-1)
1.2 3.8 -1.9 0 0 0
3.8 0.5 -1.6 0 0 0
-1.9 -1.6 6.6 0 0 0
0 0 0 18.4 0 0
0 0 0 0 19.4 0
0 0 0 0 0 14.9
Shear Modulus GV
14 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
79 GPa
Bulk Modulus KR
113 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
113 GPa
Elastic Anisotropy
-4.14
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr2CoO4 (mp-555347) 0.1029 0.011 3
Sr2CrO4 (mp-18854) 0.1112 0.044 3
Sr2MnO4 (mp-18978) 0.1241 0.015 3
Sr2RuO4 (mp-1078075) 0.1477 0.000 3
Sr2FeO4 (mp-19102) 0.1294 0.000 3
Pr2AlNO3 (mp-1025277) 0.4477 0.071 4
Ce2AlNO3 (mp-1025275) 0.3323 0.102 4
Eu2AlNO3 (mp-1025206) 0.2006 0.121 4
Rb2Cr(BrCl)2 (mp-1025321) 0.3065 0.006 4
Nd2AlNO3 (mp-546679) 0.4757 0.077 4
SrLiLa3MnO8 (mp-767057) 0.5222 0.019 5
SrLiLa3MnO8 (mp-779988) 0.3907 0.025 5
SrLiLa3FeO8 (mp-767455) 0.5873 0.010 5
SrLi4La15(CoO8)4 (mp-767969) 0.6171 0.019 5
Sr5La5Cu(NiO5)4 (mp-690554) 0.3311 0.044 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+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
-6.0403 eV
Corrected Energy
-46.9649 eV
-46.9649 eV = -42.2818 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction) - 1.8740 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • Distrontium cobalt(IV) tetroxide

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)