Final Magnetic Moment0.023 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-3.393 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.073 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaCa9Ti9Nb(SiO5)10 + SiO2 + NaNbO3 |
Band Gap1.093 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 |
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) | <0 0 1> | <0 0 1> | 204.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 204.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 233.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 321.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 291.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 321.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 204.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 350.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 204.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 262.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 262.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 204.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 321.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 321.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 262.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 204.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 321.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 321.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 233.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 321.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 321.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 262.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 262.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 233.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 350.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 262.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 233.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 321.0 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 204.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 58.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 204.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 145.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 262.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 233.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 204.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 87.6 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 116.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 204.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 321.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 321.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 87.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 321.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 204.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 321.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 204.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 233.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 321.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 291.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 321.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 321.0 |
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 |
---|---|---|---|
CaGe2O5 (mp-554678) | 0.5847 | 0.014 | 3 |
Si2Sn2O7 (mp-769046) | 0.6835 | 0.086 | 3 |
MnSi2O5 (mp-19351) | 0.4066 | 0.103 | 3 |
CaGe2O5 (mp-3707) | 0.4046 | 0.006 | 3 |
In2PO5 (mp-31232) | 0.6075 | 0.000 | 3 |
NaGeSbO5 (mp-6526) | 0.2967 | 0.000 | 4 |
CaTiSiO5 (mp-6109) | 0.1943 | 0.000 | 4 |
CaFeSiO5 (mvc-3263) | 0.2383 | 0.062 | 4 |
CaTiSiO5 (mp-6440) | 0.2047 | 0.000 | 4 |
CaTaAlO5 (mp-15733) | 0.2972 | 0.000 | 4 |
VO2 (mvc-6918) | 0.7499 | 0.095 | 2 |
NaAlPO4F (mp-8678) | 0.2442 | 0.002 | 5 |
CaAlSiO4F (mp-6873) | 0.2990 | 0.029 | 5 |
NaAlAsO4F (mp-14395) | 0.3969 | 0.000 | 5 |
CaMgAsO4F (mp-558016) | 0.3315 | 0.000 | 5 |
CaMgAsO4F (mp-7035) | 0.2980 | 0.000 | 5 |
NaCa4TaTi4(SiO5)5 (mp-694049) | 0.0668 | 0.000 | 6 |
Ca10Ti8NbAl(SiO5)10 (mp-693409) | 0.1295 | 0.004 | 6 |
Ca5DyTi5Fe(SiO5)6 (mp-743624) | 0.1409 | 0.005 | 6 |
NaCa9TaTi9(SiO5)10 (mp-705502) | 0.0809 | 0.000 | 6 |
Ca5Ti3NbAl(SiO5)5 (mp-720340) | 0.1401 | 0.007 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ca_sv Ti_pv Nb_pv Si O |
Final Energy/Atom-8.0006 eV |
Corrected Energy-675.1619 eV
-675.1619 eV = -640.0474 eV (uncorrected energy) - 35.1145 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)