Final Magnetic Moment0.028 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 / Atom0.299 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.299 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. |
Density16.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPa + Np |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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) | <0 0 1> | <0 0 1> | 131.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 214.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 233.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 327.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 168.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 327.3 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 187.1 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 253.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 149.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 214.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 342.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 140.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 93.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 205.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 342.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 171.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 262.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 336.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 37.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 181.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 168.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 93.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 149.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 112.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 336.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 257.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 168.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 317.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 214.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 243.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 214.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 37.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 214.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 168.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 327.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 149.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 300.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 149.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 131.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 257.1 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 300.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 131.0 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 131.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 243.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 214.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 299.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 205.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 224.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 56.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.5746 | 0.080 | 3 |
MnGaFe2 (mp-1065753) | 0.6023 | 0.053 | 3 |
SiHg3 (mp-978533) | 0.0491 | 0.415 | 2 |
ZnHg3 (mp-971767) | 0.0450 | 0.115 | 2 |
NbGa3 (mp-1973) | 0.0633 | 0.000 | 2 |
U3Cl (mp-972405) | 0.0570 | 0.820 | 2 |
TaGa3 (mp-11416) | 0.0458 | 0.000 | 2 |
Rb (mp-975519) | 0.5589 | 0.017 | 1 |
Ba (mp-1058581) | 0.5135 | 0.019 | 1 |
Cs (mp-1012110) | 0.5808 | 0.046 | 1 |
Ga (mp-140) | 0.5532 | 0.029 | 1 |
In (mp-1055994) | 0.5367 | 0.030 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Np Pa |
Final Energy/Atom-10.0736 eV |
Corrected Energy-40.2944 eV
-40.2944 eV = -40.2944 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)