Final Magnetic Moment0.394 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-1.720 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density3.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa4As2O7 + NaCO3 + Na7As11O31 + Cu3(CO4)2 |
Band Gap0.000 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 0> | 48.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 70.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 146.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 122.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 246.5 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 180.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 122.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 180.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 243.3 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 180.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 60.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 292.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 244.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 340.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 234.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 234.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 243.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 246.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 105.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 140.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 258.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 120.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 316.9 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 243.3 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 146.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 180.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 258.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 340.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 244.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 180.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 292.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 316.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 258.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 283.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 211.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 212.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 156.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 316.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 258.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 180.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 140.8 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 141.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 244.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 316.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 172.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 316.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 176.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 243.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 176.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 61.2 |
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 |
---|---|---|---|
Li3Fe(BO2)5 (mp-761304) | 0.6335 | 0.132 | 4 |
Na3Ca(BO2)5 (mp-542719) | 0.6418 | 0.000 | 4 |
CaGaBO4 (mp-557855) | 0.6542 | 0.000 | 4 |
Li3Mn(BO2)5 (mp-771291) | 0.6419 | 0.198 | 4 |
Li3Ni(BO2)5 (mp-771081) | 0.6539 | 0.092 | 4 |
Na2MnPCO7 (mp-780530) | 0.1974 | 0.134 | 5 |
Na2CuPCO7 (mp-767534) | 0.2068 | 0.000 | 5 |
Na2NiAsCO7 (mp-773533) | 0.1979 | 0.017 | 5 |
Na2MnAsCO7 (mp-773119) | 0.2469 | 0.096 | 5 |
Na2SiSnCO7 (mp-771774) | 0.2541 | 0.014 | 5 |
Li12Mn3VP4(CO7)4 (mp-767666) | 0.5775 | 0.054 | 6 |
Na2LiMnPCO7 (mp-764273) | 0.4949 | 0.023 | 6 |
Li6MnCoP2(CO7)2 (mp-767318) | 0.5889 | 0.053 | 6 |
NaLiMnPCO7 (mp-763833) | 0.4399 | 0.000 | 6 |
NaLi2MnPCO7 (mp-773802) | 0.5904 | 0.088 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Cu_pv As C O |
Final Energy/Atom-5.9145 eV |
Corrected Energy-151.7810 eV
-151.7810 eV = -141.9489 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction)
|
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)