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-3.467 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. |
Density3.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaTiSiO5 + Na2Ti2Si2O9 + Sm2Si2O7 + TiO2 |
Band Gap2.661 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 276.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 276.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 158.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 197.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 197.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 276.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 276.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 316.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 118.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 276.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 355.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 197.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 316.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 316.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 276.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 355.8 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 276.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 197.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 316.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 197.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 276.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 197.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 355.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 197.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 276.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 276.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 276.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 276.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 316.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 276.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 316.2 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 276.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 276.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 316.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 181.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 276.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 276.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 276.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 276.7 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 197.7 |
TeO2 (mp-2125) | <1 1 0> | <1 1 -1> | 198.1 |
TeO2 (mp-2125) | <1 1 1> | <1 1 -1> | 198.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 276.7 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 276.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 158.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 355.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 197.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 276.7 |
TiO2 (mp-2657) | <1 1 1> | <0 1 -1> | 144.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 276.7 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaGe2O5 (mp-554678) | 0.6460 | 0.014 | 3 |
Si2Sn2O7 (mp-769046) | 0.6305 | 0.086 | 3 |
MnSi2O5 (mp-19351) | 0.4150 | 0.103 | 3 |
CaGe2O5 (mp-3707) | 0.4343 | 0.006 | 3 |
In2PO5 (mp-31232) | 0.6305 | 0.000 | 3 |
NaGeSbO5 (mp-6526) | 0.3770 | 0.000 | 4 |
CaTiSiO5 (mp-6109) | 0.2303 | 0.000 | 4 |
CaFeSiO5 (mvc-3263) | 0.2354 | 0.062 | 4 |
CaTiSiO5 (mp-6440) | 0.2307 | 0.000 | 4 |
CaTaAlO5 (mp-15733) | 0.3613 | 0.000 | 4 |
NaAlPO4F (mp-8678) | 0.2821 | 0.002 | 5 |
CaAlSiO4F (mp-6873) | 0.3224 | 0.029 | 5 |
NaAlAsO4F (mp-14395) | 0.4180 | 0.000 | 5 |
CaMgAsO4F (mp-558016) | 0.4168 | 0.000 | 5 |
CaMgAsO4F (mp-7035) | 0.3683 | 0.000 | 5 |
NaCa4TaTi4(SiO5)5 (mp-694049) | 0.1646 | 0.002 | 6 |
NaCa9Ti9Nb(SiO5)10 (mp-534850) | 0.1719 | 0.000 | 6 |
Ca5DyTi5Fe(SiO5)6 (mp-743624) | 0.1454 | 0.005 | 6 |
NaCa4Ti4Nb(SiO5)5 (mp-720204) | 0.1567 | 0.073 | 6 |
NaCa9TaTi9(SiO5)10 (mp-705502) | 0.1529 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7454 | 0.068 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ca_sv Sm_3 Ti_pv Si O |
Final Energy/Atom-8.0611 eV |
Corrected Energy-679.9998 eV
-679.9998 eV = -644.8853 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)