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-2.913 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density2.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaPO3 + AlPO4 |
Band Gap5.280 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 294.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 284.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 318.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 254.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 170.8 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 149.1 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 251.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 256.3 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 216.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 170.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 220.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 220.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 318.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 294.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 318.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 220.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 341.5 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 256.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 318.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 284.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 284.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 294.2 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 113.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 227.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 284.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 194.6 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 318.6 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 216.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 227.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 294.2 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 294.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 227.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 170.8 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 284.6 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 284.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 191.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 294.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 318.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 170.8 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 298.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 216.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 216.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 227.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 256.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 294.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 284.6 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 318.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 220.6 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 284.6 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 284.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaMgI5 (mp-859877) | 0.5898 | 0.075 | 3 |
Fe2(SeO4)3 (mp-541297) | 0.6036 | 0.000 | 3 |
Cr3AgO8 (mp-560237) | 0.5987 | 0.000 | 3 |
CdGe2O5 (mp-7762) | 0.5940 | 0.012 | 3 |
Na2Si3O7 (mp-15113) | 0.5479 | 0.090 | 3 |
NaTiP2O7 (mp-17461) | 0.2645 | 0.061 | 4 |
SrZrSi2O7 (mp-17468) | 0.3277 | 0.001 | 4 |
NaFeP2O7 (mp-18774) | 0.2090 | 0.000 | 4 |
NaCrP2O7 (mp-24925) | 0.1987 | 0.000 | 4 |
NaVP2O7 (mp-25165) | 0.2354 | 0.000 | 4 |
Na3MgAlSi7O18 (mp-686601) | 0.5545 | 0.052 | 5 |
Na6MgAl4Si13O36 (mp-677551) | 0.5314 | 0.041 | 5 |
Li3AlMo2(AsO7)2 (mp-565625) | 0.5800 | 0.015 | 5 |
CaMnSiHO5 (mp-25699) | 0.5214 | 0.011 | 5 |
Ca2MgAl2(SiO4)3 (mp-677029) | 0.5633 | 0.014 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.6065 | 0.023 | 6 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.6142 | 0.029 | 6 |
NaCa2ScZn2(SiO3)6 (mp-534778) | 0.6153 | 0.025 | 6 |
KCa5Mg5Al(SiO3)12 (mp-534793) | 0.5637 | 0.025 | 6 |
Na5CaAl5Fe(SiO3)12 (mp-744927) | 0.5363 | 0.034 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Al P O |
Final Energy/Atom-7.0564 eV |
Corrected Energy-330.1470 eV
-330.1470 eV = -310.4829 eV (uncorrected energy) - 19.6641 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)