material

SrCO3

ID:

mp-38035

DOI:

10.17188/1207458


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
Non-magnetic
Formation Energy / Atom
-2.692 eV

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

Energy Above Hull / Atom
0.024 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
3.30 g/cm3

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

Decomposes To
SrCO3
Band Gap
4.657 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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.000 287.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 167.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 167.6
C (mp-66) <1 1 1> <0 0 1> 0.001 287.3
NaCl (mp-22862) <1 1 1> <0 0 1> 0.007 167.6
Mg (mp-153) <0 0 1> <0 0 1> 0.009 167.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.014 287.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.016 191.5
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.027 294.1
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.031 143.6
Mg (mp-153) <1 1 0> <0 0 1> 0.040 143.6
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.040 311.2
ZnO (mp-2133) <1 0 0> <0 0 1> 0.041 191.5
BN (mp-984) <0 0 1> <0 0 1> 0.042 71.8
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.043 47.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.045 287.3
ZnO (mp-2133) <1 0 1> <0 0 1> 0.046 335.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.059 287.3
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.063 294.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.066 23.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.067 191.5
CdS (mp-672) <0 0 1> <0 0 1> 0.068 287.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.070 71.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.072 311.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.077 98.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.078 311.2
AlN (mp-661) <1 1 1> <1 0 0> 0.092 196.0
GaN (mp-804) <0 0 1> <0 0 1> 0.093 167.6
TiO2 (mp-390) <1 0 1> <1 0 0> 0.100 196.0
AlN (mp-661) <0 0 1> <0 0 1> 0.102 215.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.108 95.8
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.109 311.2
Te2W (mp-22693) <0 0 1> <1 0 0> 0.112 196.0
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.120 294.1
ZnO (mp-2133) <1 1 0> <0 0 1> 0.123 335.2
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.124 119.7
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.126 359.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.132 23.9
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.135 311.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.140 287.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.143 294.1
Mg (mp-153) <1 0 0> <0 0 1> 0.158 215.5
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.159 143.6
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.159 311.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.159 311.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.159 95.8
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.163 359.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.165 167.6
CdS (mp-672) <1 0 1> <0 0 1> 0.169 359.1
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.175 294.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
113 49 48 13 0 0
49 113 48 -13 -0 0
48 48 68 0 -0 0
13 -13 0 17 0 -0
0 -0 -0 0 17 13
0 0 0 -0 13 32
Compliance Tensor Sij (10-12Pa-1)
16.1 -5.6 -7.4 -16 0 0
-5.6 16.1 -7.4 16 0 0
-7.4 -7.4 25 0 0 0
-16 16 0 82.2 0 0
0 0 0 0 82.2 -32
0 0 0 0 -32 43.5
Shear Modulus GV
23 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
2.33
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaCO3 (mp-674478) 0.1735 0.050 3
CaCO3 (mp-561412) 0.1510 0.007 3
CaCO3 (mp-3953) 0.1392 0.000 3
CdCO3 (mp-4385) 0.1781 0.000 3
NaNO3 (mp-4531) 0.1308 0.000 3
LiMn(CO3)2 (mp-769558) 0.3030 0.013 4
LiV(CO3)2 (mp-762019) 0.3393 0.000 4
LiCo(CO3)2 (mp-769645) 0.3460 0.027 4
LiFe(CO3)2 (mp-768029) 0.3476 0.000 4
MgSn(BO3)2 (mp-11715) 0.3611 0.000 4
SiH12C2(NF)6 (mp-697253) 0.7201 0.000 5
NaCdH3(CO2)3 (mp-557366) 0.6918 0.106 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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: C O Sr_sv
Final Energy/Atom
-7.4137 eV
Corrected Energy
-78.3504 eV
-78.3504 eV = -74.1367 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • Ordering of Disordered Crystal

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)