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 OrderingNon-magnetic |
Formation Energy / Atom-2.189 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density2.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3H(SO4)2 |
Band Gap5.161 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 |
sign indicates spin ↑ ↓
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 0> | <1 0 0> | 271.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 306.2 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 205.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 306.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 205.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 306.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 0> | 205.7 |
YVO4 (mp-19133) | <1 1 0> | <1 -1 0> | 205.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 180.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 85.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 271.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 180.8 |
BN (mp-984) | <1 1 0> | <0 1 1> | 229.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 271.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 171.2 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 256.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 229.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 306.2 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 142.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 153.1 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 256.9 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 229.6 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 271.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 306.2 |
MoS2 (mp-1434) | <1 0 0> | <1 -1 0> | 205.7 |
Al (mp-134) | <1 1 0> | <1 -1 0> | 205.7 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 171.2 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 180.8 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 256.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 237.1 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 271.2 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 171.2 |
TbScO3 (mp-31119) | <1 1 1> | <1 -1 0> | 205.7 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 180.8 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 271.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 229.6 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 256.9 |
PbS (mp-21276) | <1 1 1> | <0 1 0> | 256.9 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 229.6 |
C (mp-48) | <1 0 0> | <1 0 0> | 271.2 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 85.6 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 306.2 |
ZrO2 (mp-2858) | <1 1 1> | <1 -1 1> | 256.5 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 271.2 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 271.2 |
NdGaO3 (mp-3196) | <1 1 1> | <1 -1 0> | 205.7 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 229.6 |
TiO2 (mp-390) | <1 0 0> | <1 -1 1> | 256.5 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 271.2 |
SrTiO3 (mp-4651) | <1 1 1> | <1 -1 0> | 205.7 |
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 |
---|---|---|---|
Li2Mn2P2O9 (mp-868260) | 0.5812 | 0.072 | 4 |
Na3H(SO4)2 (mp-23780) | 0.1354 | 0.000 | 4 |
CoPH3O4 (mp-745087) | 0.5654 | 0.063 | 4 |
LiSb2P3O11 (mp-759444) | 0.6046 | 0.079 | 4 |
Li2Mn4O3F8 (mp-765991) | 0.6038 | 0.069 | 4 |
VPO4 (mvc-9785) | 0.6509 | 0.168 | 3 |
Fe4As2O11 (mp-31803) | 0.6416 | 0.019 | 3 |
Fe2P2O7 (mp-510367) | 0.6533 | 0.000 | 3 |
Co2P2O7 (mp-559697) | 0.6592 | 0.004 | 3 |
La2Ti3O9 (mp-770454) | 0.6654 | 0.083 | 3 |
Li3CrP2HO8 (mp-762840) | 0.4254 | 0.048 | 5 |
LiFe2P2HO8 (mp-773622) | 0.5159 | 0.037 | 5 |
LiMn2P2HO8 (mp-779995) | 0.4902 | 0.038 | 5 |
LiCr3P3(HO6)2 (mp-780498) | 0.4765 | 0.044 | 5 |
LiFe3P3(HO6)2 (mp-780853) | 0.5614 | 0.008 | 5 |
InBP2H5NO9 (mp-752709) | 0.6980 | 0.000 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.6228 | 0.000 | 6 |
RuH18C6S3N3ClO3 (mp-706304) | 0.7251 | 0.291 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points9 |
U Values-- |
PseudopotentialsVASP PAW: Na_pv H S O |
Final Energy/Atom-5.6156 eV |
Corrected Energy-342.2567 eV
-342.2567 eV = -314.4757 eV (uncorrected energy) - 27.7810 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)