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-2.362 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density2.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKP(HO2)2 + KPO3 |
Band Gap4.760 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 [2] |
Hall-P 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 279.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 212.4 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 217.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 212.4 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 217.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 279.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 212.4 |
Ag (mp-124) | <1 0 0> | <1 -1 1> | 155.6 |
BN (mp-984) | <1 0 0> | <0 1 -1> | 251.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 279.9 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 279.9 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 113.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 279.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 280.8 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 280.8 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 259.0 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 279.9 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 217.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 212.4 |
Mg (mp-153) | <1 1 1> | <0 1 1> | 217.1 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 212.4 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 242.3 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 212.4 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 212.4 |
Ni (mp-23) | <1 1 0> | <1 1 -1> | 157.3 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 280.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 1> | 217.1 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 212.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 -1> | 125.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 279.9 |
C (mp-48) | <1 0 0> | <0 0 1> | 283.2 |
C (mp-48) | <1 0 1> | <0 1 0> | 280.8 |
Au (mp-81) | <1 0 0> | <1 -1 1> | 155.6 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 279.9 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 -1> | 251.1 |
ZrO2 (mp-2858) | <0 1 1> | <1 -1 1> | 155.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 1> | 217.1 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 187.2 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 280.8 |
MgF2 (mp-1249) | <1 0 0> | <0 1 1> | 217.1 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 259.0 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 212.4 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 1> | 217.1 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 280.8 |
ZnO (mp-2133) | <1 1 1> | <0 1 1> | 217.1 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 283.2 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 0 1> | 283.2 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 212.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 279.9 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 212.4 |
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 |
---|---|---|---|
NaSO4 (mp-554328) | 0.7236 | 0.160 | 3 |
Sb(PO3)4 (mp-765584) | 0.6967 | 0.095 | 3 |
LiBi3(P3O10)2 (mp-759396) | 0.6409 | 0.067 | 4 |
Rb3P3(HO3)4 (mp-734561) | 0.6101 | 0.016 | 4 |
K2P2H2O7 (mp-721217) | 0.4467 | 0.031 | 4 |
Hg2P2H4O9 (mp-757608) | 0.6508 | 0.014 | 4 |
Li2Sn(PO3)4 (mp-757138) | 0.6527 | 0.088 | 4 |
SrMoAsH3O8 (mp-735578) | 0.6547 | 0.073 | 5 |
KNaP2H2O7 (mp-504943) | 0.6031 | 0.022 | 5 |
Na4CuP6(H4O11)2 (mp-707247) | 0.5109 | 0.038 | 5 |
Na2Al2S3(Cl4O3)2 (mp-648140) | 0.6098 | 0.017 | 5 |
Na6Zn3P4H6O19 (mp-24507) | 0.6511 | 0.008 | 5 |
FePH5NO4F (mp-705481) | 0.7356 | 0.649 | 6 |
NaMnP2H10NO10 (mp-761339) | 0.7047 | 0.124 | 6 |
Mo2H26C8N2O5F6 (mp-600515) | 0.7384 | 0.163 | 6 |
CuP2H12N2(O4F)2 (mp-690769) | 0.6553 | 0.039 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv P H O |
Final Energy/Atom-6.1506 eV |
Corrected Energy-339.0676 eV
Uncorrected energy = -319.8316 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Corrected energy = -339.0676 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)