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 OrderingNon-magnetic |
Formation Energy / Atom-3.027 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.258 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. |
Density4.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.270 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 281.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 47.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 232.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 140.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 259.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 145.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 290.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 218.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 234.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 250.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 290.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 313.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 211.4 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 279.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 250.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 218.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 140.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 70.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 290.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 281.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 281.9 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 321.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 211.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 259.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 145.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 259.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 187.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 145.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 352.3 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 256.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 290.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 305.3 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 218.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 187.9 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 145.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 174.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 211.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 192.6 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 218.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 256.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 187.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 290.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 187.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 234.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 211.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 192.6 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 256.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 290.3 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 145.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 313.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
489 | 147 | 133 | 0 | -10 | 0 |
147 | 515 | 142 | 0 | 10 | 0 |
133 | 142 | 535 | 0 | -3 | 0 |
0 | 0 | 0 | 188 | 0 | 2 |
-10 | 10 | -3 | 0 | 193 | 0 |
0 | 0 | 0 | 2 | 0 | 210 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.3 | -0.5 | -0.4 | 0 | 0.1 | 0 |
-0.5 | 2.2 | -0.5 | 0 | -0.1 | 0 |
-0.4 | -0.5 | 2.1 | 0 | 0 | 0 |
0 | 0 | 0 | 5.3 | 0 | -0.1 |
0.1 | -0.1 | 0 | 0 | 5.2 | 0 |
0 | 0 | 0 | -0.1 | 0 | 4.8 |
Shear Modulus GV193 GPa |
Bulk Modulus KV265 GPa |
Shear Modulus GR192 GPa |
Bulk Modulus KR265 GPa |
Shear Modulus GVRH192 GPa |
Bulk Modulus KVRH265 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlTe(WO4)2 (mvc-691) | 0.3639 | 0.186 | 4 |
AlRe(WO4)2 (mvc-735) | 0.3229 | 0.175 | 4 |
Ta2CrNO5 (mp-782717) | 0.3635 | 0.065 | 4 |
LiV2OF5 (mp-765780) | 0.3256 | 0.031 | 4 |
Mn3Cr3(SnO8)2 (mp-771095) | 0.3556 | 0.082 | 4 |
TiO2 (mvc-6590) | 0.3776 | 0.038 | 2 |
VO2 (mp-1021522) | 0.2296 | 0.033 | 2 |
TcO2 (mp-33137) | 0.3826 | 0.000 | 2 |
TiO2 (mp-766454) | 0.3887 | 0.059 | 2 |
MnO2 (mp-773240) | 0.3873 | 0.029 | 2 |
BaSrI4 (mp-752514) | 0.3197 | 0.027 | 3 |
VRhO4 (mp-774003) | 0.3148 | 0.041 | 3 |
TaFeO4 (mp-868350) | 0.3466 | 0.028 | 3 |
VCr2O6 (mp-772259) | 0.3264 | 0.074 | 3 |
V3(O2F)2 (mp-779391) | 0.3383 | 0.024 | 3 |
SrLaMnRuO6 (mp-39239) | 0.6962 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points32 |
U Values-- |
PseudopotentialsVASP PAW: Si O |
Final Energy/Atom-7.6572 eV |
Corrected Energy-146.2562 eV
-146.2562 eV = -137.8287 eV (uncorrected energy) - 8.4275 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)