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-0.438 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. |
Density7.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.470 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 MauguinR3m [166] |
Hall-R 3 2" |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 187.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 327.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 234.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 187.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 234.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 202.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 327.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 327.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 202.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 327.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 62.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 296.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 265.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 327.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 62.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 249.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 312.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 156.1 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 234.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 327.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 234.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 202.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 156.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 218.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 327.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 312.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 187.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 62.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 296.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 327.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 312.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 140.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 124.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 124.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 202.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 109.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 170.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 234.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 249.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 265.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 202.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 109.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 109.2 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 202.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 140.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 374.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 171.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 234.1 |
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 |
---|---|---|---|
Sn(BiTe2)2 (mp-38605) | 0.1567 | 0.000 | 3 |
Sb2Te4Pb (mp-31507) | 0.0703 | 0.006 | 3 |
Bi2Te4Pb (mp-676250) | 0.1514 | 0.000 | 3 |
Bi4Te7Pb (mp-23005) | 0.0901 | 0.000 | 3 |
Sn(SbTe2)2 (mp-27947) | 0.1794 | 0.000 | 3 |
Na3Ni2SbO6 (mp-971678) | 0.4375 | 0.000 | 4 |
Li2VO2F (mp-763844) | 0.4575 | 0.131 | 4 |
Li2VO2F (mp-763174) | 0.4286 | 0.150 | 4 |
Li2VO2F (mp-763175) | 0.4317 | 0.174 | 4 |
Na3Co2SbO6 (mp-19087) | 0.4630 | 0.000 | 4 |
Bi8Se7 (mp-680214) | 0.1760 | 0.009 | 2 |
In2Te3 (mp-1068510) | 0.1542 | 0.075 | 2 |
BiTe (mp-23224) | 0.1689 | 0.001 | 2 |
Bi8Te9 (mp-580062) | 0.1188 | 0.001 | 2 |
Bi2Te3 (mp-34202) | 0.1591 | 0.000 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4610 | 0.139 | 5 |
Bi (mp-23152) | 0.7302 | 0.000 | 1 |
Te (mp-570459) | 0.7463 | 0.044 | 1 |
Sb (mp-104) | 0.7371 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi Pb_d Se |
Final Energy/Atom-4.0763 eV |
Corrected Energy-30.4224 eV
Uncorrected energy = -28.5344 eV
Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV
Corrected energy = -30.4224 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)