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-2.144 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density7.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToReO3 |
Band Gap0.000 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 MauguinP4/mbm [127] |
Hall-P 4 2ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
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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] |
---|---|---|---|---|
C (mp-66) | <1 0 0> | <0 0 1> | 0.000 | 115.0 |
SiC (mp-8062) | <1 1 0> | <1 1 1> | 0.000 | 81.4 |
C (mp-66) | <1 1 0> | <1 1 1> | 0.000 | 162.7 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 0.001 | 81.4 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.001 | 183.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.002 | 61.0 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.003 | 258.8 |
ZnTe (mp-2176) | <1 1 0> | <1 1 1> | 0.008 | 162.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.009 | 143.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.010 | 143.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 0.011 | 176.1 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 0.016 | 162.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.017 | 183.1 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 0.028 | 284.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.032 | 230.0 |
CdSe (mp-2691) | <1 1 0> | <1 1 1> | 0.050 | 162.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.055 | 115.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.058 | 143.9 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 0.069 | 284.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.072 | 183.1 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.082 | 28.8 |
GaSb (mp-1156) | <1 1 0> | <1 1 1> | 0.086 | 162.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.093 | 143.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.096 | 258.8 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.097 | 176.1 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.122 | 142.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.126 | 258.8 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.127 | 284.8 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.133 | 223.8 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 0.134 | 201.4 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.134 | 142.4 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | 0.142 | 305.2 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 0.143 | 305.2 |
PbSe (mp-2201) | <1 1 0> | <1 1 1> | 0.145 | 162.7 |
InSb (mp-20012) | <1 0 0> | <1 0 1> | 0.147 | 176.1 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 0.154 | 176.1 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.158 | 35.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 1> | 0.163 | 162.7 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.178 | 61.0 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.186 | 115.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.192 | 230.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 0.200 | 305.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 0.201 | 122.1 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.203 | 305.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 0.222 | 70.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.222 | 183.1 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.224 | 162.8 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 1> | 0.225 | 317.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.233 | 143.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.237 | 143.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
614 | 51 | 51 | 0 | 0 | 0 |
51 | 397 | 267 | 0 | 0 | 0 |
51 | 267 | 397 | 0 | 0 | 0 |
0 | 0 | 0 | 281 | 0 | 0 |
0 | 0 | 0 | 0 | 68 | 0 |
0 | 0 | 0 | 0 | 0 | 68 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.6 | -0.1 | -0.1 | 0 | 0 | 0 |
-0.1 | 4.6 | -3.1 | 0 | 0 | 0 |
-0.1 | -3.1 | 4.6 | 0 | 0 | 0 |
0 | 0 | 0 | 3.6 | 0 | 0 |
0 | 0 | 0 | 0 | 14.7 | 0 |
0 | 0 | 0 | 0 | 0 | 14.7 |
Shear Modulus GV153 GPa |
Bulk Modulus KV238 GPa |
Shear Modulus GR96 GPa |
Bulk Modulus KR238 GPa |
Shear Modulus GVRH124 GPa |
Bulk Modulus KVRH238 GPa |
Elastic Anisotropy2.93 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ReWO6 (mvc-5744) | 0.1114 | 0.022 | 3 |
TeWO6 (mvc-5676) | 0.1117 | 0.059 | 3 |
ZrTiF6 (mp-16548) | 0.1774 | 0.019 | 3 |
TaO2F (mp-33997) | 0.1759 | 0.086 | 3 |
HfTiF6 (mp-37737) | 0.1774 | 0.180 | 3 |
CoAg3(CN)6 (mp-6573) | 0.6425 | 0.236 | 4 |
ErCo(CN)6 (mp-6185) | 0.7445 | 0.034 | 4 |
CdPd(CN)6 (mp-606650) | 0.5896 | 0.368 | 4 |
FeAg3(CN)6 (mp-568663) | 0.6452 | 0.307 | 4 |
CoF3 (mp-559435) | 0.1232 | 0.005 | 2 |
FeF3 (mp-558852) | 0.1051 | 0.011 | 2 |
CoF3 (mp-603815) | 0.1433 | 0.005 | 2 |
AlF3 (mp-8039) | 0.1341 | 0.001 | 2 |
FeF3 (mp-603849) | 0.1123 | 0.011 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv O |
Final Energy/Atom-8.4393 eV |
Corrected Energy-71.7280 eV
-71.7280 eV = -67.5143 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)
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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)