material

Ca3Sn2O7

ID:

mvc-14201

DOI:

10.17188/1319067


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
-2.782 eV

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

Energy Above Hull / Atom
0.029 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
4.79 g/cm3

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

Decomposes To
CaSnO3 + Ca2SnO4
Band Gap
2.961 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

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]
LiF (mp-1138) <1 1 1> <1 0 0> 0.011 115.3
TiO2 (mp-390) <1 0 1> <0 1 0> 0.050 359.4
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.052 115.3
CdS (mp-672) <1 1 1> <0 1 0> 0.057 261.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.083 112.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.084 112.6
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.090 196.0
Al (mp-134) <1 1 1> <0 0 1> 0.092 112.6
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.099 130.7
Cu (mp-30) <1 1 1> <0 1 0> 0.102 359.4
C (mp-48) <0 0 1> <0 1 0> 0.135 261.4
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.139 32.7
SrTiO3 (mp-4651) <1 0 1> <0 1 0> 0.141 163.4
Ag (mp-124) <1 0 0> <0 1 0> 0.143 294.0
GaN (mp-804) <1 1 0> <0 1 1> 0.143 117.2
Al (mp-134) <1 0 0> <0 1 0> 0.144 32.7
GaN (mp-804) <0 0 1> <0 1 0> 0.145 163.4
SiC (mp-8062) <1 0 0> <0 1 0> 0.145 326.7
TiO2 (mp-390) <0 0 1> <0 1 0> 0.147 130.7
ZnO (mp-2133) <1 0 1> <0 1 0> 0.156 261.4
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.157 130.7
Ga2O3 (mp-886) <1 1 0> <0 1 0> 0.159 294.0
Te2W (mp-22693) <0 1 1> <0 1 0> 0.160 294.0
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.162 32.7
Au (mp-81) <1 0 0> <0 1 0> 0.163 294.0
GaSe (mp-1943) <0 0 1> <0 1 0> 0.164 261.4
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.166 130.7
Al (mp-134) <1 1 0> <1 0 0> 0.176 115.3
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.180 115.3
C (mp-66) <1 1 1> <0 1 0> 0.181 359.4
NaCl (mp-22862) <1 0 0> <0 1 0> 0.189 32.7
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.192 359.4
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.193 32.7
NaCl (mp-22862) <1 1 0> <0 0 1> 0.196 225.1
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.197 163.4
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.200 261.4
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.200 294.0
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.202 359.4
ZnO (mp-2133) <1 1 1> <0 0 1> 0.211 225.1
GaAs (mp-2534) <1 0 0> <0 1 0> 0.229 32.7
TiO2 (mp-390) <1 0 0> <0 1 0> 0.237 326.7
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.254 359.4
AlN (mp-661) <1 0 0> <0 1 0> 0.257 326.7
AlN (mp-661) <1 1 0> <0 1 0> 0.262 294.0
MgO (mp-1265) <1 0 0> <0 1 0> 0.271 294.0
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.273 163.4
Ag (mp-124) <1 1 1> <1 1 0> 0.288 119.8
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.298 225.1
Ag (mp-124) <1 1 0> <0 1 0> 0.302 98.0
Ge (mp-32) <1 0 0> <0 1 0> 0.306 32.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
214 92 88 0 0 0
92 214 89 0 0 0
88 89 196 0 0 0
0 0 0 67 0 0
0 0 0 0 63 0
0 0 0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
6.3 -1.9 -2 0 0 0
-1.9 6.3 -2 0 0 0
-2 -2 6.9 0 0 0
0 0 0 15 0 0
0 0 0 0 16 0
0 0 0 0 0 14.6
Shear Modulus GV
63 GPa
Bulk Modulus KV
129 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
129 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca3W2O7 (mvc-3726) 0.1214 0.096 3
Ca3Mo2O7 (mvc-3696) 0.1600 0.004 3
CaMoO3 (mp-607467) 0.3126 0.000 3
Ca3Sb2O7 (mvc-14203) 0.2914 0.100 3
Ca3Ru2O7 (mp-3258) 0.2734 0.003 3
HoMgTi2O6 (mvc-9843) 0.2818 0.058 4
HoMgCr2O6 (mvc-10197) 0.2867 0.080 4
HoMg(FeO3)2 (mvc-10202) 0.3001 0.062 4
HoZnCr2O6 (mvc-10225) 0.2814 0.109 4
HoZn(FeO3)2 (mvc-10267) 0.2955 0.094 4
Pb3O4 (mp-636813) 0.7054 0.037 2
U2S3 (mp-672690) 0.6772 0.178 2
Fe3O4 (mp-715275) 0.6652 0.067 2
Fe3O4 (mp-18731) 0.7145 0.092 2
Mn3O4 (mp-715570) 0.7131 0.060 2
Mg11AlFeSi11O36 (mp-743592) 0.2876 0.206 5
CaDyMnSnO6 (mp-706325) 0.3117 0.053 5
CaSmMnSnO6 (mp-698702) 0.3362 0.047 5
Mg3AlFe(SiO4)3 (mp-699146) 0.2580 0.185 5
LaMgCrSbO6 (mvc-9859) 0.3146 0.188 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: Ca_sv Sn_d O
Final Energy/Atom
-6.4252 eV
Corrected Energy
-164.0372 eV
-164.0372 eV = -154.2051 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)