Final Magnetic Moment0.002 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-0.829 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. |
Density5.91 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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 283.5 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 322.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 324.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 202.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 283.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 250.6 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 322.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 243.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 283.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 283.5 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 322.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 202.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 283.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 283.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 200.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 250.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 200.5 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 257.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 202.5 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 257.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 150.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 162.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 283.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 202.5 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 283.5 |
TeO2 (mp-2125) | <1 1 1> | <0 0 1> | 202.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 283.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 324.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 324.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 202.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 121.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 121.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 283.5 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 202.5 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 202.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 283.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 202.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 121.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 324.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 283.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 324.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 193.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 150.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 322.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 202.5 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 283.5 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 283.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 250.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 202.5 |
Al (mp-134) | <1 1 0> | <0 1 0> | 200.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Lu6CuTe2 (mp-642315) | 0.5430 | 0.000 | 3 |
Y6Te2Pd (mp-642293) | 0.5699 | 0.000 | 3 |
Y6AgTe2 (mp-642238) | 0.5540 | 0.000 | 3 |
Sc6AgTe2 (mp-30203) | 0.4764 | 0.012 | 3 |
Lu6AgTe2 (mp-569414) | 0.5125 | 0.000 | 3 |
Ti2Se (mp-680576) | 0.3690 | 0.005 | 2 |
Zr2Te (mp-21559) | 0.3745 | 0.008 | 2 |
Ta2P (mp-22477) | 0.4175 | 0.000 | 2 |
Ti2S (mp-616559) | 0.3102 | 0.000 | 2 |
Hf2P (mp-504659) | 0.3429 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Se |
Final Energy/Atom-7.2578 eV |
Corrected Energy-261.2792 eV
-261.2792 eV = -261.2792 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)