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-1.835 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density4.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3VO4 + TeO2 |
Band Gap1.927 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | <0 1 -1> | 160.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 136.7 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 296.8 |
AlN (mp-661) | <1 1 1> | <1 -1 1> | 141.9 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 218.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 301.8 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 -1> | 291.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 307.6 |
AlN (mp-661) | <1 1 0> | <1 -1 1> | 212.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 239.3 |
GaAs (mp-2534) | <1 1 0> | <1 -1 0> | 189.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 307.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 136.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 185.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 150.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 205.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 273.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 307.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 141.0 |
KCl (mp-23193) | <1 1 0> | <1 -1 -1> | 291.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 273.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 178.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 1> | 212.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 320.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 301.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 1> | 70.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 307.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 301.8 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 0> | 189.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 293.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 239.3 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 234.7 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 320.6 |
CdS (mp-672) | <1 1 0> | <1 -1 1> | 141.9 |
CdS (mp-672) | <1 1 1> | <1 -1 0> | 316.5 |
LiF (mp-1138) | <1 1 0> | <1 -1 0> | 189.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 170.9 |
Te2W (mp-22693) | <0 1 0> | <1 -1 -1> | 218.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 296.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 -1> | 226.3 |
TePb (mp-19717) | <1 1 0> | <1 -1 -1> | 291.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 178.1 |
Te2Mo (mp-602) | <1 0 0> | <1 -1 -1> | 218.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 222.5 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 243.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 239.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 341.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 -1> | 267.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 162.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 136.7 |
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 |
---|---|---|---|
Na4Co2O5 (mp-778619) | 0.5768 | 0.121 | 3 |
Hg3TeBr4 (mp-29097) | 0.6431 | 0.000 | 3 |
Fe2(TeO3)3 (mp-606023) | 0.6354 | 0.004 | 3 |
Sn3WO6 (mp-566092) | 0.6866 | 0.047 | 3 |
In2(TeO3)3 (mp-28091) | 0.6455 | 0.000 | 3 |
Co5Te4(ClO6)2 (mp-687152) | 0.6370 | 0.014 | 4 |
Co5Te4(BrO6)2 (mp-698579) | 0.6291 | 0.009 | 4 |
Y2Cu3(WO4)6 (mvc-14431) | 0.6067 | 0.071 | 4 |
Ca2Nb2SnO8 (mvc-81) | 0.6434 | 0.091 | 4 |
ZnH2SeO4 (mp-24591) | 0.6282 | 0.020 | 4 |
Bi2O3 (mp-674644) | 0.4614 | 0.638 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Te O |
Final Energy/Atom-5.6673 eV |
Corrected Energy-123.4556 eV
-123.4556 eV = -113.3461 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 1.6820 eV (MP Advanced 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)