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-1.945 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density4.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiN3 + Li2O + Li4WO5 + W2N3 |
Band Gap3.537 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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> | <1 0 1> | 101.6 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 101.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 46.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 324.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 135.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 343.3 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 202.5 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 205.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 343.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 278.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 180.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 343.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 270.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 324.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 294.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 343.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 135.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 139.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 343.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 343.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 245.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 205.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 205.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 196.2 |
BN (mp-984) | <0 0 1> | <1 0 1> | 203.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 231.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 294.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 343.3 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 271.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 324.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 196.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 180.8 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 270.0 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 270.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 343.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 205.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 294.3 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 180.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 202.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 245.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 294.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 90.4 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 205.7 |
Al (mp-134) | <1 1 1> | <0 1 0> | 196.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 135.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 98.1 |
C (mp-66) | <1 1 0> | <0 1 0> | 147.1 |
C (mp-66) | <1 1 1> | <0 1 0> | 343.3 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 343.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 278.2 |
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 |
---|---|---|---|
Li7(CoO3)2 (mp-868637) | 0.4390 | 0.120 | 3 |
Li4ZrO4 (mp-770720) | 0.4851 | 0.064 | 3 |
Li4FeO4 (mp-769843) | 0.4474 | 0.080 | 3 |
CaCoO2 (mvc-1136) | 0.4181 | 0.113 | 3 |
ZnFeO2 (mvc-14542) | 0.4942 | 0.256 | 3 |
Ca2YBiO5 (mvc-5445) | 0.5726 | 0.169 | 4 |
Ca2YSnO5 (mvc-6291) | 0.4991 | 0.182 | 4 |
Li6MnO3F2 (mp-764334) | 0.5644 | 0.104 | 4 |
Li5VO4F (mp-764217) | 0.4985 | 0.048 | 4 |
Li5VO4F (mp-764706) | 0.5749 | 0.046 | 4 |
Sr4N3 (mp-685023) | 0.5754 | 0.191 | 2 |
Cr3N4 (mp-1014365) | 0.5711 | 0.191 | 2 |
Fe3O4 (mp-705416) | 0.6741 | 0.143 | 2 |
Al4C3 (mp-1591) | 0.6089 | 0.000 | 2 |
PbS (mp-1079543) | 0.6701 | 0.164 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv W_pv N O |
Final Energy/Atom-5.8622 eV |
Corrected Energy-143.2890 eV
-143.2890 eV = -128.9686 eV (uncorrected energy) - 8.7020 eV (MP Advanced Correction) - 5.6183 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)