Final Magnetic Moment0.024 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-0.423 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density8.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToUTe5 + U2Te5 |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 291.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 213.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 213.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 233.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 310.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 174.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 330.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 158.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 272.0 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 194.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 194.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 116.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 330.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 272.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 252.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 155.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 310.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 310.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 233.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 155.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 155.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 233.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 310.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 158.9 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 194.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 330.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 369.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 310.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 97.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 58.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 136.0 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 349.7 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 330.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 310.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 330.2 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 174.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 291.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 174.8 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 369.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 136.0 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 1 0> | 136.0 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 369.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 97.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 330.2 |
BN (mp-984) | <1 1 0> | <0 1 0> | 136.0 |
BN (mp-984) | <1 1 1> | <0 1 0> | 136.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 116.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 213.7 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 213.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 369.1 |
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 |
---|---|---|---|
PrTe2Se (mp-30125) | 0.6766 | 0.000 | 3 |
LaTe2Se (mp-4034) | 0.7285 | 0.000 | 3 |
NdTe2Se (mp-4437) | 0.6729 | 0.000 | 3 |
Tm3(FeGe)4 (mp-1095685) | 0.7459 | 0.011 | 3 |
NpTe3 (mp-1078669) | 0.1945 | 0.191 | 2 |
ErTe3 (mp-1078991) | 0.2596 | 0.000 | 2 |
LuTe3 (mp-1080689) | 0.2345 | 0.009 | 2 |
TmTe3 (mp-1087512) | 0.2469 | 0.000 | 2 |
CeTe3 (mp-571571) | 0.2231 | 0.260 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Te |
Final Energy/Atom-5.6036 eV |
Corrected Energy-44.8288 eV
-44.8288 eV = -44.8288 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)