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 / Atom0.602 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.602 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. |
Density6.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSe |
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 MauguinIm3m [229] |
Hall-I 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 185.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 297.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 297.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 214.0 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 134.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 184.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 134.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 117.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 134.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 59.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 269.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 285.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 319.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 267.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 297.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 134.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 154.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 154.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 117.7 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 61.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 168.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 184.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 20.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 82.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 102.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 329.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 319.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 154.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 267.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 184.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 218.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 309.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 178.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 184.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 164.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 154.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 319.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 267.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 297.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 134.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 285.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 82.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 154.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 67.2 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 61.8 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 267.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 202.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 142.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 285.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 82.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
104 | 59 | 59 | 0 | 0 | 0 |
59 | 104 | 59 | 0 | 0 | 0 |
59 | 59 | 104 | 0 | 0 | 0 |
0 | 0 | 0 | -41 | 0 | 0 |
0 | 0 | 0 | 0 | -41 | 0 |
0 | 0 | 0 | 0 | 0 | -41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.4 | -6 | -6 | 0 | 0 | 0 |
-6 | 16.4 | -6 | 0 | 0 | 0 |
-6 | -6 | 16.4 | 0 | 0 | 0 |
0 | 0 | 0 | -24.1 | 0 | 0 |
0 | 0 | 0 | 0 | -24.1 | 0 |
0 | 0 | 0 | 0 | 0 | -24.1 |
Shear Modulus GV-16 GPa |
Bulk Modulus KV74 GPa |
Shear Modulus GR292 GPa |
Bulk Modulus KR74 GPa |
Shear Modulus GVRH138 GPa |
Bulk Modulus KVRH74 GPa |
Elastic Anisotropy-5.27 |
Poisson's Ratio-0.08 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2GaCo (mp-20160) | 0.0000 | 0.147 | 3 |
LiGa2Pd (mp-5159) | 0.0000 | 0.000 | 3 |
Li2GaPd (mp-3201) | 0.0000 | 0.000 | 3 |
YInAu2 (mp-22493) | 0.0000 | 0.000 | 3 |
ScGaNi2 (mp-11400) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
SmMg3 (mp-30779) | 0.0000 | 0.065 | 2 |
Ni3Sb (mp-10260) | 0.0000 | 0.044 | 2 |
LiZn (mp-1934) | 0.0000 | 0.000 | 2 |
LaF3 (mp-13181) | 0.0000 | 0.181 | 2 |
Li3Pd (mp-11489) | 0.0000 | 0.001 | 2 |
Pr (mp-63) | 0.0000 | 0.136 | 1 |
He (mp-23158) | 0.0000 | 0.000 | 1 |
Mo (mp-129) | 0.0000 | 0.000 | 1 |
Nd (mp-4) | 0.0000 | 0.140 | 1 |
Tb (mp-11446) | 0.0000 | 0.148 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Se |
Final Energy/Atom-2.8936 eV |
Corrected Energy-2.8936 eV
-2.8936 eV = -2.8936 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)