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-2.123 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.160 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 303.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 145.0 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 264.6 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 181.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 146.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 241.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 160.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 303.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 240.7 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 145.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 160.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 181.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 338.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 146.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 256.1 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 303.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 221.3 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 221.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 303.2 |
BN (mp-984) | <0 0 1> | <1 1 0> | 240.7 |
BN (mp-984) | <1 1 0> | <1 1 1> | 264.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 73.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 290.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 240.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 240.7 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 303.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 329.6 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 181.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 145.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 290.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 256.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 240.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 241.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 160.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 181.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 181.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 290.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 329.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 256.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 109.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 181.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 338.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 240.7 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 145.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 256.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 109.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 256.1 |
BN (mp-984) | <1 0 0> | <1 1 1> | 176.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 256.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 48.3 |
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 |
---|---|---|---|
CaGaBO4 (mp-557855) | 0.6696 | 0.000 | 4 |
CaAlBO4 (mp-559759) | 0.6982 | 0.000 | 4 |
Na2HoPCO7 (mp-768129) | 0.1541 | 0.026 | 5 |
Na2TbPCO7 (mp-767529) | 0.1621 | 0.029 | 5 |
Na2YPCO7 (mp-767462) | 0.1669 | 0.028 | 5 |
Na2DyPCO7 (mp-768141) | 0.1578 | 0.026 | 5 |
Na2SiBiCO7 (mp-771168) | 0.2256 | 0.036 | 5 |
Na3Li3Mn2P2(CO7)2 (mp-771416) | 0.5172 | 0.038 | 6 |
Na2LiMnPCO7 (mp-764273) | 0.4844 | 0.023 | 6 |
Na5LiMn2P2(CO7)2 (mp-773420) | 0.5474 | 0.016 | 6 |
Na3Li3Mn2P2(CO7)2 (mp-773688) | 0.5470 | 0.036 | 6 |
NaLi2MnPCO7 (mp-774265) | 0.5434 | 0.051 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Tl_d P C O |
Final Energy/Atom-6.2371 eV |
Corrected Energy-159.5215 eV
-159.5215 eV = -149.6895 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)