Final Magnetic Moment7.020 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.919 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density3.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGd(PO3)3 + KPO3 |
Band Gap3.258 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 204.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 272.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 136.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 136.4 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 221.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 272.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 281.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 176.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 93.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 204.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 313.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 136.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 313.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 136.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 251.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 251.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 313.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 251.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 176.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 313.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 188.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 313.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 270.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 294.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 272.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 281.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 188.2 |
BN (mp-984) | <0 0 1> | <1 1 0> | 180.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 313.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 180.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 235.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 188.2 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 235.3 |
TeO2 (mp-2125) | <1 1 1> | <1 0 0> | 204.6 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 272.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 251.0 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 204.6 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 204.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 281.7 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 270.2 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 136.4 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 294.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 204.6 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 281.7 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 281.7 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 313.7 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 188.2 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 270.2 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 281.7 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 204.6 |
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 |
---|---|---|---|
Bi(PO3)4 (mp-26574) | 0.3604 | 0.041 | 3 |
Zr(PO3)4 (mp-559219) | 0.3628 | 0.009 | 3 |
Sb(PO3)4 (mp-26150) | 0.3781 | 0.057 | 3 |
Ce(PO3)4 (mp-1019593) | 0.3432 | 0.000 | 3 |
Bi(PO3)4 (mp-504324) | 0.2758 | 0.036 | 3 |
KNd(PO3)4 (mp-6433) | 0.1275 | 0.000 | 4 |
KEr(PO3)4 (mp-18572) | 0.1359 | 0.015 | 4 |
KY(PO3)4 (mp-18661) | 0.0946 | 0.012 | 4 |
CsLa(PO3)4 (mp-559234) | 0.1617 | 0.000 | 4 |
KTb(PO3)4 (mp-16773) | 0.0946 | 0.003 | 4 |
GdP4H4NO12 (mp-560412) | 0.6308 | 0.005 | 5 |
RbPrP3HO10 (mp-601292) | 0.5368 | 0.035 | 5 |
CsBaLiP2O7 (mp-1019708) | 0.6688 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Gd P O |
Final Energy/Atom-7.7963 eV |
Corrected Energy-297.5202 eV
-297.5202 eV = -280.6652 eV (uncorrected energy) - 16.8550 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)