Final Magnetic Moment0.004 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-0.758 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. |
Density2.89 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 172.9 |
C (mp-48) | <1 0 1> | <1 0 0> | 172.9 |
C (mp-48) | <1 1 1> | <0 0 1> | 301.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 232.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 78.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 129.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 118.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 214.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 303.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 227.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 275.1 |
C (mp-48) | <1 0 0> | <0 0 1> | 170.6 |
C (mp-48) | <1 1 0> | <1 0 1> | 328.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 232.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 157.5 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 199.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 227.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 214.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 214.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 194.5 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 227.6 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 275.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 131.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 275.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 65.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 275.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 65.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 328.1 |
InP (mp-20351) | <1 1 1> | <1 0 1> | 303.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 65.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 328.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 324.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 199.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 259.4 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 166.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 177.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 275.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 227.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 30.6 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 30.6 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 1> | 50.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 108.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 223.1 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 281.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 227.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 232.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 328.1 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 275.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 65.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
133 | 62 | 38 | 0 | 0 | 0 |
62 | 133 | 38 | 0 | 0 | 0 |
38 | 38 | 307 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 0 |
0 | 0 | 0 | 0 | 0 | 58 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.8 | -4.4 | -0.7 | 0 | 0 | 0 |
-4.4 | 9.8 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 3.4 | 0 | 0 | 0 |
0 | 0 | 0 | 43 | 0 | 0 |
0 | 0 | 0 | 0 | 43 | 0 |
0 | 0 | 0 | 0 | 0 | 17.4 |
Shear Modulus GV50 GPa |
Bulk Modulus KV95 GPa |
Shear Modulus GR35 GPa |
Bulk Modulus KR87 GPa |
Shear Modulus GVRH43 GPa |
Bulk Modulus KVRH91 GPa |
Elastic Anisotropy2.13 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaHN (mp-34932) | 0.1860 | 0.000 | 3 |
BaSiC (mp-1009828) | 0.5530 | 0.874 | 3 |
LuC2 (mp-8371) | 0.0978 | 0.108 | 2 |
YC2 (mp-313) | 0.1033 | 0.068 | 2 |
PaC2 (mp-1018130) | 0.0773 | 0.033 | 2 |
SrN2 (mp-10564) | 0.0618 | 0.000 | 2 |
CeC2 (mp-2839) | 0.0860 | 0.053 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv N |
Final Energy/Atom-6.7280 eV |
Corrected Energy-20.1841 eV
-20.1841 eV = -20.1841 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)