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-2.769 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density3.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3La(PO4)2 + NaLa(CO3)2 |
Band Gap4.081 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/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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> | <1 0 0> | 204.1 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 253.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 253.4 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 235.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 190.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 114.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 235.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 169.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 250.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 188.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 342.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 152.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 251.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 266.2 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 188.7 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 235.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 272.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 300.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 342.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 169.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 250.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 266.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 342.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 342.3 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 157.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 266.2 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 188.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 169.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 114.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 235.7 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 114.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 136.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 253.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 250.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 152.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 68.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 266.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 279.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 188.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 76.1 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 253.4 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 0> | 253.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 266.2 |
MoS2 (mp-1434) | <1 1 0> | <1 0 1> | 235.7 |
BN (mp-984) | <0 0 1> | <1 0 1> | 235.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 150.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 266.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 304.2 |
BN (mp-984) | <1 1 1> | <0 1 1> | 314.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 314.5 |
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 |
---|---|---|---|
EuSi2(NO)2 (mp-560341) | 0.6536 | 0.000 | 4 |
B2Pb6SO12 (mp-553930) | 0.7077 | 0.000 | 4 |
Li2HoPCO7 (mp-768200) | 0.3386 | 0.096 | 5 |
Na2SmPCO7 (mp-767523) | 0.1568 | 0.029 | 5 |
Na2NdPCO7 (mp-767606) | 0.1314 | 0.034 | 5 |
Na2BiPCO7 (mp-768140) | 0.3320 | 0.000 | 5 |
Na2SnCSO7 (mp-768867) | 0.3298 | 0.045 | 5 |
Na3Li3Fe2P2(CO7)2 (mp-771447) | 0.5776 | 0.025 | 6 |
Na3Li3Mn2P2(CO7)2 (mp-771416) | 0.4929 | 0.242 | 6 |
Na5LiMn2P2(CO7)2 (mp-773413) | 0.5837 | 0.274 | 6 |
Na5LiMn2P2(CO7)2 (mp-770027) | 0.5694 | 0.076 | 6 |
Na5LiMn2P2(CO7)2 (mp-773941) | 0.5825 | 0.081 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv La P C O |
Final Energy/Atom-7.0956 eV |
Corrected Energy-179.9125 eV
Uncorrected energy = -170.2945 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Corrected energy = -179.9125 eV
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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)