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 OrderingAFM |
Formation Energy / Atom-3.029 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. |
Density3.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Ti3VO8 |
Band Gap0.330 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group1 |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 180.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 108.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.8 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 306.3 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 204.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 144.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 289.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 325.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 180.9 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 204.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 325.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 144.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 255.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 310.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 144.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 101.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 325.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 217.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 309.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 180.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 108.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 180.9 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 242.2 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 51.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 289.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 185.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 180.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 253.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 217.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 144.7 |
Al (mp-134) | <1 1 0> | <1 1 1> | 203.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 306.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 217.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 180.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 289.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 1> | 203.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 325.6 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 153.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 108.5 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 255.3 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 242.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 289.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 144.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 203.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 185.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 72.4 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 123.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 180.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 259.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 144.7 |
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 |
---|---|---|---|
Zn(CoS2)2 (mvc-16784) | 0.2020 | 0.186 | 3 |
Ca(MnS2)2 (mvc-16788) | 0.1605 | 0.092 | 3 |
Zn(NiS2)2 (mvc-16786) | 0.1529 | 0.197 | 3 |
Y(MnS2)2 (mvc-16792) | 0.2175 | 0.065 | 3 |
LiCr2O4 (mvc-16816) | 0.1768 | 0.237 | 3 |
Li2Mn3NiO8 (mp-763636) | 0.0777 | 0.072 | 4 |
Li2Cr3FeO8 (mp-779991) | 0.1510 | 0.644 | 4 |
Li2MnNi3O8 (mp-762850) | 0.1530 | 0.055 | 4 |
Li2MnCr3O8 (mp-781699) | 0.1672 | 0.063 | 4 |
Li2V3CrO8 (mp-781740) | 0.1554 | 0.081 | 4 |
Ni3O4 (mp-714961) | 0.3443 | 0.000 | 2 |
Fe3O4 (mp-715614) | 0.3090 | 0.468 | 2 |
Fe3O4 (mp-612405) | 0.3582 | 0.876 | 2 |
Ni3O4 (mp-656887) | 0.3667 | 0.000 | 2 |
Ni3Cl4 (mp-1096769) | 0.4374 | 0.045 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv V_pv O |
Final Energy/Atom-7.9478 eV |
Corrected Energy-236.9306 eV
Uncorrected energy = -222.5386 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -236.9306 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)