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 / Atom0.047 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.210 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. |
Density9.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeTe2 + Fe |
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 MauguinR3c [167] |
Hall-R 3 2"c |
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> | 107.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 290.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 251.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 290.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 290.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 35.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 179.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 251.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 251.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 167.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 179.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 167.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 287.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 167.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 251.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 323.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 251.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 251.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 323.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 359.2 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 206.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 287.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 179.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 179.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 107.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 107.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 96.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 251.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 179.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 359.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 251.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 143.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 193.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 215.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 143.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 287.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 323.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 35.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 323.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 323.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 215.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 251.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 179.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 107.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 290.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 215.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 323.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 107.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 167.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 96.7 |
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 |
---|---|---|---|
CoGeTe (mp-3715) | 0.6204 | 0.000 | 3 |
GeTeRh (mp-607818) | 0.6978 | 0.000 | 3 |
SiSbPt (mp-11152) | 0.6461 | 0.000 | 3 |
FeSbS (mp-27904) | 0.6912 | 0.000 | 3 |
TeAsRu (mp-1095634) | 0.7251 | 0.000 | 3 |
Li8Mn(O2F)2 (mp-780086) | 0.7160 | 0.071 | 4 |
LiCaGaN2 (mp-570948) | 0.6972 | 0.000 | 4 |
CoSb2 (mp-755) | 0.7043 | 0.002 | 2 |
MnTe (mp-672389) | 0.6122 | 0.594 | 2 |
Bi2Rh (mp-23217) | 0.6572 | 0.000 | 2 |
Sb2Rh (mp-2682) | 0.6878 | 0.000 | 2 |
Sb2Ir (mp-1247) | 0.7143 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Te |
Final Energy/Atom-5.2263 eV |
Corrected Energy-52.2630 eV
-52.2630 eV = -52.2630 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)