Final Magnetic Moment0.056 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-0.052 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. |
Density5.64 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
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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> | 97.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 223.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 139.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 321.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 97.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 293.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 293.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 167.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 55.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 349.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 293.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 265.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 167.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 349.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 209.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 293.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 265.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 223.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 335.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 223.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 293.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 265.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 55.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 111.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 111.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 265.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 223.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 209.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 167.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 265.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 251.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 181.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 251.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 265.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 181.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 181.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 181.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 209.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 209.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 265.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 223.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 42.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 335.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 279.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 125.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 125.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 167.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 223.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 265.7 |
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 |
---|---|---|---|
Sn(BiTe2)2 (mp-38605) | 0.2063 | 0.000 | 3 |
Bi2Te4Pb (mp-676250) | 0.1993 | 0.000 | 3 |
Bi2Te5Pb2 (mp-569044) | 0.2031 | 0.055 | 3 |
Bi2Pb2Se5 (mp-570930) | 0.1587 | 0.007 | 3 |
Ge(BiTe2)2 (mp-27948) | 0.2271 | 0.008 | 3 |
Na3Ni2SbO6 (mp-971678) | 0.4103 | 0.000 | 4 |
Li2VO2F (mp-763844) | 0.4170 | 0.131 | 4 |
Li2VO2F (mp-763174) | 0.3968 | 0.150 | 4 |
Li2VO2F (mp-763175) | 0.4072 | 0.174 | 4 |
Na3Co2SbO6 (mp-19087) | 0.4261 | 0.000 | 4 |
Sb2Te (mp-6997) | 0.2306 | 0.016 | 2 |
Bi4Se3 (mp-27607) | 0.2032 | 0.005 | 2 |
Bi8Te9 (mp-580062) | 0.2434 | 0.001 | 2 |
Sn4As3 (mp-12531) | 0.2183 | 0.000 | 2 |
Sb8Te3 (mp-12826) | 0.2301 | 0.003 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4404 | 0.139 | 5 |
Na (mp-999501) | 0.7198 | 0.114 | 1 |
Sb (mp-632286) | 0.7362 | 0.059 | 1 |
Bi (mp-23152) | 0.6611 | 0.000 | 1 |
Te (mp-570459) | 0.6855 | 0.044 | 1 |
Sb (mp-104) | 0.6861 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d P |
Final Energy/Atom-4.6537 eV |
Corrected Energy-32.5758 eV
-32.5758 eV = -32.5758 eV (uncorrected energy)
|
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)