Final Magnetic Moment0.001 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-1.858 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. |
Density7.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 282.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 282.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 282.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 282.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 201.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 201.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 255.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 120.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 161.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 161.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 201.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 282.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 282.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 282.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 201.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 120.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 161.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 282.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 282.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 161.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 282.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 282.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 255.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 282.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 255.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 241.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 322.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 127.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 133.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 282.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 282.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 120.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 282.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 322.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 282.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 201.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 201.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 255.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 201.5 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 282.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 161.2 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 120.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 201.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 120.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 255.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 161.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 282.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 282.1 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 201.5 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 161.2 |
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 |
---|---|---|---|
Li4V2F9 (mp-863858) | 0.1976 | 0.029 | 3 |
VCrO3 (mp-770779) | 0.2497 | 0.031 | 3 |
VCrO3 (mp-770843) | 0.2581 | 0.007 | 3 |
VCrO3 (mp-769640) | 0.2597 | 0.032 | 3 |
VCrO3 (mp-770849) | 0.2580 | 0.032 | 3 |
Li2Ni4OF8 (mp-766659) | 0.4441 | 0.138 | 4 |
Mg2VWO6 (mvc-5881) | 0.4080 | 0.018 | 4 |
Mg2CrWO6 (mvc-5960) | 0.4159 | 0.047 | 4 |
InNi2SbO6 (mp-1078367) | 0.3821 | 0.000 | 4 |
ScNi2SbO6 (mp-1078244) | 0.3576 | 0.000 | 4 |
Mn2S3 (mp-974355) | 0.1848 | 0.171 | 2 |
Ag2Cl3 (mp-864635) | 0.1606 | 0.000 | 2 |
Ag2F3 (mp-861945) | 0.1720 | 0.028 | 2 |
Cr2O3 (mp-715496) | 0.2269 | 0.000 | 2 |
Ti2O3 (mp-458) | 0.0633 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.6632 | 0.083 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.7315 | 0.054 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pa S |
Final Energy/Atom-7.7477 eV |
Corrected Energy-81.4578 eV
-81.4578 eV = -77.4771 eV (uncorrected energy) - 3.9808 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)