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-2.793 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density2.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYPO4 + K2CO3 |
Band Gap4.442 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/m [11] |
Hall-P 2yb |
Point Group2/m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 175.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 215.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 143.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 167.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 287.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 215.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 334.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 167.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 250.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 125.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 215.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 167.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 287.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 292.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 143.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 208.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 71.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 287.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 292.5 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 215.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 215.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 71.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 292.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 334.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 143.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 215.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 125.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 215.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 215.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 208.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 334.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 215.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 167.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 143.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 175.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 167.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 292.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 208.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 292.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 292.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 292.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 215.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 215.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 208.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 208.9 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 252.3 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 252.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 334.3 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 277.8 |
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 |
---|---|---|---|
Ca4LaB3O10 (mp-6076) | 0.7411 | 0.000 | 4 |
LiBiB2O5 (mp-768665) | 0.7353 | 0.091 | 4 |
LiSn10(PO4)7 (mp-765193) | 0.7108 | 0.086 | 4 |
K2TbPCO7 (mp-772871) | 0.0438 | 0.021 | 5 |
K2DyPCO7 (mp-756470) | 0.0368 | 0.020 | 5 |
K2HoPCO7 (mp-767414) | 0.0991 | 0.024 | 5 |
K2TmPCO7 (mp-772802) | 0.0966 | 0.015 | 5 |
K2ErPCO7 (mp-754613) | 0.1264 | 0.020 | 5 |
NaLiMnPCO7 (mp-763833) | 0.7231 | 0.062 | 6 |
CdRe2H8C2(N2O5)2 (mp-733848) | 0.6688 | 0.016 | 6 |
Na2Ce2TiSi(CO6)2 (mp-558297) | 0.7087 | 0.013 | 6 |
CuP2H8CN2O5 (mp-24145) | 0.6595 | 0.288 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Y_sv P C O |
Final Energy/Atom-7.2138 eV |
Corrected Energy-182.7488 eV
Uncorrected energy = -173.1308 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Corrected energy = -182.7488 eV
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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)