Final Magnetic Moment0.814 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.556 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.095 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 ToCu2O + CuO + CO2 + Li2CO3 |
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 MauguinPm [6] |
HallP 2y |
Point Groupm |
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) | <1 0 1> | <0 1 0> | 229.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 201.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 300.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 172.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 150.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 229.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 228.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 200.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 250.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 172.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 287.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 300.9 |
BN (mp-984) | <1 0 1> | <0 1 1> | 305.0 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 260.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 172.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 229.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 200.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 228.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 229.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 57.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 151.3 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 229.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 150.5 |
Al (mp-134) | <1 1 0> | <0 1 1> | 228.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 305.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 229.7 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 202.3 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 260.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 172.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 229.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 229.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 250.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 228.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 57.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 228.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 302.5 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 229.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 229.7 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 104.2 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 229.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 150.5 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 229.7 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 229.7 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 229.3 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 229.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 86.9 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 100.3 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 229.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 86.9 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 200.6 |
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 |
---|---|---|---|
TiPN3 (mp-989613) | 0.6830 | 0.029 | 3 |
Li3BO3 (mp-27275) | 0.6738 | 0.000 | 3 |
Li6B4O9 (mp-768875) | 0.6750 | 0.063 | 3 |
Na3CoO3 (mp-777919) | 0.6508 | 0.127 | 3 |
Li6B4O9 (mp-1020024) | 0.5508 | 0.000 | 3 |
Li2Mn3(BO3)3 (mp-850436) | 0.2101 | 0.074 | 4 |
Li2Mn3(BO3)3 (mp-850433) | 0.2294 | 0.923 | 4 |
Li2Mn3(BO3)3 (mp-779390) | 0.2428 | 0.074 | 4 |
Li5Fe6(BO3)6 (mp-769424) | 0.2545 | 0.045 | 4 |
Li2Mn3(BO3)3 (mp-780582) | 0.2624 | 0.075 | 4 |
Li2MnFe(BO3)2 (mp-779890) | 0.4242 | 0.011 | 5 |
Li2MnFe(BO3)2 (mp-779272) | 0.4244 | 0.011 | 5 |
Li3MnFe2(BO3)3 (mp-778821) | 0.4238 | 0.016 | 5 |
Li2MnFe(BO3)2 (mp-850372) | 0.4228 | 0.011 | 5 |
Li3Mn2Fe(BO3)3 (mp-774378) | 0.4230 | 0.005 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv C O |
Final Energy/Atom-6.3800 eV |
Corrected Energy-229.5604 eV
-229.5604 eV = -216.9191 eV (uncorrected energy) - 12.6412 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)