Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.200 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 eVThe 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. |
Density3.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnCl2 + SrCl2 |
Band Gap4.399 eVIn 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. |
Hermann MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.000 | 43.1 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.000 | 344.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.001 | 172.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.001 | 344.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.007 | 86.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.007 | 43.1 |
SiC (mp-7631) | <1 0 1> | <1 1 1> | 0.008 | 142.4 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.013 | 344.6 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.013 | 105.2 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.018 | 135.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.019 | 301.5 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.021 | 344.6 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.022 | 301.5 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.023 | 215.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.024 | 215.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.031 | 86.2 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.033 | 344.6 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.044 | 288.0 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.047 | 215.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.052 | 344.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.052 | 301.5 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.057 | 172.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.075 | 215.4 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.075 | 192.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.076 | 215.4 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.083 | 215.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 0.087 | 210.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.094 | 96.0 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 0.102 | 301.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.110 | 301.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.110 | 301.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.121 | 215.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.132 | 43.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.146 | 96.0 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.149 | 43.1 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.153 | 344.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 0.161 | 105.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.167 | 215.4 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.167 | 135.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.169 | 258.5 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.170 | 258.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.171 | 43.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.172 | 288.0 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 0.173 | 301.5 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 0.177 | 288.0 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.179 | 344.6 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.184 | 344.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.190 | 344.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.191 | 301.5 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.196 | 215.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
53 | 26 | 22 | 0 | 0 | 3 |
26 | 53 | 22 | 0 | 0 | -3 |
22 | 22 | 41 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
3 | -3 | 0 | 0 | 0 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
27.8 | -9.7 | -9.7 | 0 | 0 | -6.4 |
-9.7 | 27.8 | -9.7 | 0 | 0 | 6.4 |
-9.7 | -9.7 | 34.8 | 0 | 0 | 0 |
0 | 0 | 0 | 87.3 | 0 | 0 |
0 | 0 | 0 | 0 | 87.3 | 0 |
-6.4 | 6.4 | 0 | 0 | 0 | 68.8 |
Shear Modulus GV13 GPa |
Bulk Modulus KV32 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR31 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH31 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ThGeO4 (mp-9756) | 0.1165 | 0.024 | 3 |
UGeO4 (mp-7567) | 0.1007 | 0.168 | 3 |
ErVO4 (mp-18880) | 0.1302 | 0.036 | 3 |
LuVO4 (mp-19295) | 0.0970 | 0.035 | 3 |
ZrSiO4 (mp-11736) | 0.1495 | 0.080 | 3 |
KEu(MoO4)2 (mp-647282) | 0.5384 | 0.316 | 4 |
CsPr(MoO4)2 (mp-649915) | 0.5418 | 0.000 | 4 |
Cr2AgBiO8 (mp-565669) | 0.4737 | 0.011 | 4 |
Li2CaHfF8 (mp-16577) | 0.5833 | 0.000 | 4 |
KEu(MoO4)2 (mp-566325) | 0.5080 | 0.000 | 4 |
TlCl2 (mp-27205) | 0.2306 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.3528 | 0.000 | 2 |
InI2 (mp-29312) | 0.3621 | 0.000 | 2 |
InBr2 (mp-568108) | 0.3587 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.4075 | 0.000 | 2 |
DyZr9Si9PO40 (mp-686636) | 0.6348 | 0.011 | 5 |
YZr5Si5PO24 (mp-532768) | 0.6305 | 0.014 | 5 |
KCaNd(PO4)2 (mp-676934) | 0.6254 | 0.000 | 5 |
Ca2YAs(WO6)2 (mp-562728) | 0.6193 | 0.000 | 5 |
ErZr11Si11PO48 (mp-690951) | 0.6220 | 0.008 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Zn Cl |
Final Energy/Atom-3.5277 eV |
Corrected Energy-47.2439 eV
Uncorrected energy = -42.3319 eV
Composition-based energy adjustment (-0.614 eV/atom x 8.0 atoms) = -4.9120 eV
Corrected energy = -47.2439 eV
|
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)