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-2.504 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.145 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. |
Density5.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPr3GaO6 + SrCuO2 + Sr3Ga4O9 + CuO |
Band Gap0.281 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 143.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 141.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 135.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 106.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 191.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 272.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 212.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 342.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 354.1 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 244.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 238.9 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 146.9 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 148.0 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 148.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 244.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 194.2 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 0> | 316.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 238.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 244.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 334.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 323.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 318.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 286.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 191.1 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 148.0 |
InAs (mp-20305) | <1 1 0> | <1 -1 -1> | 213.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 342.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 345.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 -1> | 244.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 342.7 |
CdS (mp-672) | <0 0 1> | <1 -1 -1> | 213.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 204.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 238.9 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 272.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 238.9 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 259.0 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 323.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 318.7 |
Te2W (mp-22693) | <0 1 1> | <1 -1 -1> | 284.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 197.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 -1> | 244.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 271.0 |
Te2Mo (mp-602) | <1 1 0> | <1 -1 -1> | 284.7 |
Ag (mp-124) | <1 0 0> | <1 -1 0> | 190.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 180.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 135.5 |
BN (mp-984) | <1 1 0> | <0 1 0> | 135.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 316.2 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 323.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 283.3 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na8Co2O7 (mp-778231) | 0.6917 | 0.011 | 3 |
Na8Cu2O7 (mp-779159) | 0.6882 | 0.104 | 3 |
Na2FeO3 (mp-778722) | 0.6899 | 0.084 | 3 |
Ca2Bi2O5 (mp-28848) | 0.6781 | 0.007 | 3 |
CaSnS3 (mp-866787) | 0.6941 | 0.202 | 3 |
Li3V(PO4)2 (mp-773542) | 0.6870 | 0.065 | 4 |
VAg2O3F (mp-704944) | 0.6723 | 0.015 | 4 |
Na2Li2CoO4 (mp-861533) | 0.6739 | 0.056 | 4 |
Li3Mn5O2F9 (mp-765897) | 0.6176 | 0.097 | 4 |
CaMn(GeO3)2 (mvc-8897) | 0.6852 | 0.028 | 4 |
SrNd3AlCuO8 (mp-674897) | 0.6574 | 0.177 | 5 |
La3SmCr2(FeO5)2 (mp-1076194) | 0.7171 | 0.198 | 5 |
La7SmMn7CuO20 (mp-1076513) | 0.6949 | 0.149 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Pr_3 Ga_d Cu_pv O |
Final Energy/Atom-6.3731 eV |
Corrected Energy-121.7381 eV
-121.7381 eV = -114.7152 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction)
|
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)