Final Magnetic Moment0.166 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.216 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.669 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. |
Density9.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPu2Te3 + Te |
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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 194.2 |
C (mp-48) | <1 0 0> | <1 0 1> | 302.0 |
C (mp-48) | <1 0 1> | <1 0 1> | 258.8 |
C (mp-48) | <1 1 0> | <1 0 0> | 269.6 |
C (mp-48) | <1 1 1> | <1 0 0> | 269.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 291.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 135.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 213.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 213.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 215.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 154.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 163.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 173.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 54.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 269.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 154.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 215.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 192.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 155.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 38.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 172.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 345.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 252.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 215.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 172.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 252.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 215.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 54.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 194.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 173.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 77.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 345.1 |
InP (mp-20351) | <1 0 0> | <1 1 1> | 173.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 109.0 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 272.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 346.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 272.4 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 330.1 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 173.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 97.1 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 97.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 97.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 269.6 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 154.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 135.9 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 135.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 233.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 97.1 |
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 |
---|---|---|---|
PuSbTe (mp-1018953) | 0.2969 | 0.000 | 3 |
ThAsSe (mp-1019357) | 0.3011 | 0.000 | 3 |
ThBiTe (mp-1019362) | 0.2155 | 0.000 | 3 |
NpSbTe (mp-1018824) | 0.2976 | 0.000 | 3 |
ThPS (mp-12876) | 0.2877 | 0.000 | 3 |
UTe2 (mp-21335) | 0.1182 | 0.000 | 2 |
CeTe2 (mp-505536) | 0.0883 | 0.235 | 2 |
PuS2 (mp-639690) | 0.1309 | 0.000 | 2 |
NpTe2 (mp-1018829) | 0.0915 | 0.000 | 2 |
CeSe2 (mp-1018665) | 0.1248 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu Te |
Final Energy/Atom-7.0672 eV |
Corrected Energy-42.4035 eV
-42.4035 eV = -42.4035 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)