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 / Atom-2.360 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. |
Density4.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.987 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 1 1> | 180.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 211.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 299.1 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 300.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 200.5 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 255.4 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 261.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 180.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 299.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 296.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 211.4 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 191.5 |
GaN (mp-804) | <1 1 1> | <1 -1 0> | 332.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 225.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 141.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 309.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 299.1 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 298.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 315.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 174.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 299.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 270.8 |
InAs (mp-20305) | <1 1 1> | <1 1 -1> | 261.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 225.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 211.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 235.2 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 296.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 299.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 329.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 315.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 235.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 169.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 315.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 200.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 211.4 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 225.7 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 1> | 141.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 315.9 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 211.4 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 211.4 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 298.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 250.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 235.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 169.1 |
GaSe (mp-1943) | <0 0 1> | <1 -1 0> | 199.5 |
BN (mp-984) | <1 0 1> | <1 -1 0> | 266.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 135.4 |
LiNbO3 (mp-3731) | <1 1 1> | <1 -1 -1> | 267.4 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 87.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 235.2 |
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 |
---|---|---|---|
Cr2Ag2O7 (mp-504441) | 0.5194 | 0.020 | 3 |
Li2Cr2O7 (mp-770862) | 0.4902 | 0.034 | 3 |
Sn2P2O7 (mp-753979) | 0.4307 | 0.049 | 3 |
V2P2O7 (mp-776066) | 0.5761 | 0.130 | 3 |
Hg2P2O7 (mp-28455) | 0.5731 | 0.000 | 3 |
MgFeP2O7 (mvc-5721) | 0.3889 | 0.022 | 4 |
MnZnP2O7 (mvc-5640) | 0.3980 | 0.033 | 4 |
MgMnP2O7 (mvc-5605) | 0.3797 | 0.029 | 4 |
MgVP2O7 (mvc-5570) | 0.3024 | 0.046 | 4 |
MgTiP2O7 (mvc-5367) | 0.3540 | 0.254 | 4 |
NaLiCu(PO3)3 (mp-775900) | 0.7282 | 0.087 | 5 |
KCu3Ag(MoO4)4 (mp-699550) | 0.7500 | 0.019 | 5 |
KNaZnP2O7 (mp-554157) | 0.6735 | 0.000 | 5 |
Na5Ca2Al(PO4)4 (mp-559777) | 0.6985 | 0.000 | 5 |
BaVZnP2O9 (mp-554925) | 0.7400 | 0.012 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd P O |
Final Energy/Atom-6.2112 eV |
Corrected Energy-146.2645 eV
Uncorrected energy = -136.6465 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Corrected energy = -146.2645 eV
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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)