Final Magnetic Moment2.469 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-0.140 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. |
Density7.72 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
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SubclassificationNLC†
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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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 66.2 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 173.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 176.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 73.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 73.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 247.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 123.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 172.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 58.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 81.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 161.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 108.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 110.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 44.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 153.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 169.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 138.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 29.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 123.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 251.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 172.5 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 123.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 184.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 125.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 44.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 158.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 184.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 110.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 139.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 36.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 321.4 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 197.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 66.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 184.8 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 173.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 197.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 132.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 138.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 153.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 66.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 47.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 287.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 172.5 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 286.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 79.0 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 110.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 125.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 251.5 |
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 |
---|---|---|---|
InCuPt2 (mp-639659) | 0.0632 | 0.000 | 3 |
TiAgHg2 (mp-30341) | 0.0001 | 0.141 | 3 |
MnGaNi2 (mp-1066921) | 0.1525 | 0.305 | 3 |
FeNiPt2 (mp-13463) | 0.0343 | 0.227 | 3 |
TiCdHg2 (mp-11300) | 0.1609 | 0.085 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2183 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2874 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3411 | 0.193 | 4 |
TcGe3 (mp-972077) | 0.0123 | 0.404 | 2 |
SnRh3 (mp-978974) | 0.0080 | 0.013 | 2 |
SiRh3 (mp-978552) | 0.0126 | 0.190 | 2 |
Rh3Pb (mp-974368) | 0.0147 | 0.091 | 2 |
VIr (mp-1281) | 0.0059 | 0.028 | 2 |
K (mp-972981) | 0.2137 | 0.008 | 1 |
Ce (mp-567332) | 0.2043 | 0.000 | 1 |
Pr (mp-567630) | 0.1371 | 0.008 | 1 |
Sc (mp-1055932) | 0.1698 | 0.052 | 1 |
Ca (mp-45) | 0.1039 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Ga_d |
Final Energy/Atom-6.2353 eV |
Corrected Energy-12.4707 eV
-12.4707 eV = -12.4707 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)