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-2.396 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density3.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaZn2P2HO8 + Na2P2H2O7 + NaZn(PO3)3 + NaP2H5O8 |
Band Gap4.740 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 129.9 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 145.1 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 193.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 313.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 313.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 187.6 |
BaF2 (mp-1029) | <1 1 1> | <0 1 -1> | 283.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 205.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 327.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 287.0 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 -1> | 262.8 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 129.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 173.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 216.5 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 169.8 |
AlN (mp-661) | <1 0 0> | <1 -1 0> | 241.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 290.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 346.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 287.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 0> | 301.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 312.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 -1> | 328.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 287.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 173.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 246.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 244.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 205.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 283.0 |
InAs (mp-20305) | <1 0 0> | <1 -1 0> | 301.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 187.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 216.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 205.0 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 241.9 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 260.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 216.5 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 226.4 |
CdS (mp-672) | <1 1 0> | <1 -1 0> | 241.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 216.5 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 187.6 |
Te2W (mp-22693) | <0 0 1> | <1 -1 0> | 180.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 313.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 224.1 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 312.6 |
YVO4 (mp-19133) | <1 1 1> | <0 1 -1> | 169.8 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 0> | 180.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 205.0 |
TePb (mp-19717) | <1 0 0> | <1 -1 -1> | 131.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 216.5 |
Te2Mo (mp-602) | <1 0 1> | <1 -1 -1> | 328.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 287.0 |
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 |
---|---|---|---|
V2Si4O11 (mp-868606) | 0.6711 | 0.093 | 3 |
Mn2P4O13 (mp-770561) | 0.6958 | 0.005 | 3 |
V4As2O13 (mp-32447) | 0.6919 | 0.004 | 3 |
Mn5(P2O7)4 (mp-704209) | 0.6931 | 0.035 | 3 |
Mn4P7O24 (mp-690039) | 0.6291 | 0.016 | 3 |
LiP4WO12 (mp-763383) | 0.5757 | 0.081 | 4 |
LiCr(PO3)4 (mp-779366) | 0.5952 | 0.099 | 4 |
MnP2HO7 (mp-745148) | 0.5696 | 0.000 | 4 |
Fe3P2(H2O3)4 (mp-745134) | 0.6082 | 0.001 | 4 |
LiMn2P3O11 (mp-540021) | 0.5387 | 0.041 | 4 |
NaCoP2HO7 (mp-698706) | 0.3110 | 0.001 | 5 |
LiMnP2HO7 (mp-773554) | 0.4214 | 0.027 | 5 |
NaCoP2HO7 (mp-40668) | 0.4048 | 0.001 | 5 |
NaNiP2HO7 (mp-743636) | 0.4117 | 0.000 | 5 |
NaCoP2HO7 (mp-703256) | 0.3966 | 0.001 | 5 |
NaCoBP2H2O9 (mp-601388) | 0.4766 | 0.015 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7257 | 0.000 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Zn P H O |
Final Energy/Atom-6.2603 eV |
Corrected Energy-160.0789 eV
-160.0789 eV = -150.2469 eV (uncorrected energy) - 9.8321 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)