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-1.903 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density2.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiP(HO2)2 + Cr2P2O7 + PH3O4 + H2O |
Band Gap2.707 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/c [14] |
Hall-P 2ybc |
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 1 1> | <0 0 1> | 230.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 117.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 311.8 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 155.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 177.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 230.7 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 117.7 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 109.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 259.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 233.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 233.9 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 194.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 233.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 177.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 153.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 109.5 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 235.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 76.9 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 78.0 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 233.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 230.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 76.9 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 219.0 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 233.9 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 151.3 |
Mg (mp-153) | <1 1 0> | <1 0 -1> | 117.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 219.0 |
Al (mp-134) | <1 1 0> | <0 1 0> | 233.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 233.9 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 311.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 76.9 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 -1> | 117.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 230.7 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 153.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 153.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 307.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 153.8 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 233.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 230.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 307.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 1> | 194.2 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 233.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 76.9 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 151.3 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 307.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 307.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 259.4 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 311.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 233.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 311.8 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrPO4 (mp-850489) | 0.6649 | 0.067 | 3 |
As3(HO2)5 (mp-27404) | 0.6675 | 0.000 | 3 |
Ge7H18O23 (mp-627442) | 0.6847 | 0.093 | 3 |
Cr2P2O9 (mvc-10120) | 0.6696 | 0.194 | 3 |
V2P2O9 (mvc-12304) | 0.6840 | 0.036 | 3 |
Co5P4(HO2)10 (mp-743741) | 0.4403 | 0.187 | 4 |
Fe3P2(H2O3)4 (mp-745134) | 0.4751 | 0.186 | 4 |
Ca5As4(HO2)10 (mp-24436) | 0.4743 | 0.001 | 4 |
Mn5P4(HO2)10 (mp-744430) | 0.4594 | 0.003 | 4 |
CaAs(HO)7 (mp-24359) | 0.3738 | 0.015 | 4 |
Na2ZnP4(H4O5)4 (mp-505561) | 0.3277 | 0.012 | 5 |
Li2VP4(H4O5)4 (mp-763755) | 0.3466 | 0.036 | 5 |
Li2FeP4(H4O5)4 (mp-763722) | 0.3008 | 0.046 | 5 |
Li2MnP4(H4O5)4 (mp-762848) | 0.2233 | 0.015 | 5 |
Na2CoP4(H4O5)4 (mp-762847) | 0.2930 | 0.021 | 5 |
KLiMnP3HO10 (mp-764313) | 0.7245 | 0.047 | 6 |
KNaZrSi3H4O11 (mp-773906) | 0.7386 | 0.000 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.5265 | 0.052 | 6 |
Be2CoH20N2(O3F4)2 (mp-25732) | 0.6700 | 0.000 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7371 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P H O |
Final Energy/Atom-5.8530 eV |
Corrected Energy-535.4786 eV
-535.4786 eV = -503.3610 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction) - 4.0260 eV (MP Advanced 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)