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 / Atom0.429 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.429 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. |
Density2.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToC + Mg |
Band Gap2.644 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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 281.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 295.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 55.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 218.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 223.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 62.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 296.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 216.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 78.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 157.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 78.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 226.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 31.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 127.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 78.0 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 226.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 139.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 275.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 139.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 275.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 15.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 111.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 140.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 78.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 226.2 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 250.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 249.7 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 100.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 250.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 202.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 171.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 171.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 75.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 251.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 222.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 140.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 265.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 197.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 177.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 27.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 137.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 195.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 78.0 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 176.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 176.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
139 | 106 | 36 | 0 | 0 | 0 |
106 | 139 | 36 | 0 | 0 | 0 |
36 | 36 | 102 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 98 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.2 | -12.6 | -1.6 | 0 | 0 | 0 |
-12.6 | 17.2 | -1.6 | 0 | 0 | 0 |
-1.6 | -1.6 | 11 | 0 | 0 | 0 |
0 | 0 | 0 | 75.7 | 0 | 0 |
0 | 0 | 0 | 0 | 75.7 | 0 |
0 | 0 | 0 | 0 | 0 | 10.2 |
Shear Modulus GV38 GPa |
Bulk Modulus KV82 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR73 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH78 GPa |
Elastic Anisotropy4.44 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaHN (mp-34932) | 0.6384 | 0.000 | 3 |
BaSiC (mp-1009828) | 0.6998 | 0.874 | 3 |
YbN2 (mp-864757) | 0.4513 | 0.000 | 2 |
PaC2 (mp-1018130) | 0.5695 | 0.033 | 2 |
CaN2 (mp-1009657) | 0.5677 | 0.000 | 2 |
IrC2 (mp-1009071) | 0.4610 | 1.454 | 2 |
UC2 (mp-2486) | 0.5469 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv C |
Final Energy/Atom-6.2556 eV |
Corrected Energy-37.5337 eV
-37.5337 eV = -37.5337 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)