Final Magnetic Moment1.000 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-2.771 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. |
Density3.37 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 335.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 283.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 206.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 206.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 335.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 309.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 241.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 154.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 309.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 160.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 160.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 180.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 283.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 335.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 103.1 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 253.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 335.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 180.5 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 139.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 128.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 309.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 77.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 77.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 232.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 232.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 103.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 335.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 232.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 309.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 103.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 25.8 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 206.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 77.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 128.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 283.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 335.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 283.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 80.4 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 84.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 206.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 206.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 257.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 103.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 309.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 128.9 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 309.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 77.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 180.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaPtF6 (mp-8255) | 0.1086 | 0.000 | 3 |
MgNiF6 (mvc-15858) | 0.1430 | 0.000 | 3 |
CrCdF6 (mp-559161) | 0.1298 | 0.006 | 3 |
TiCdF6 (mp-623024) | 0.0846 | 0.000 | 3 |
CrCdF6 (mp-611231) | 0.1173 | 0.006 | 3 |
CsAlCuF6 (mp-510370) | 0.7272 | 0.003 | 4 |
Cs2LiAl3F12 (mp-13634) | 0.5490 | 0.000 | 4 |
MnF3 (mp-766789) | 0.4298 | 0.364 | 2 |
AlH3 (mp-23933) | 0.4381 | 0.009 | 2 |
NiF3 (mp-614777) | 0.2153 | 0.083 | 2 |
NiF3 (mp-561428) | 0.4209 | 0.000 | 2 |
TeO3 (mp-2552) | 0.4318 | 0.020 | 2 |
TiTlWO5F (mp-690560) | 0.7117 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Rh_pv F |
Final Energy/Atom-5.0038 eV |
Corrected Energy-42.8026 eV
Uncorrected energy = -40.0306 eV
Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV
Corrected energy = -42.8026 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)