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-0.726 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. |
Density5.74 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 -1> | 329.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 65.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 237.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 236.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 190.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 263.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 47.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 237.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 329.1 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 263.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 177.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 142.6 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 329.1 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 283.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 245.1 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 329.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 236.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 65.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 95.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 163.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 169.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 47.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 237.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 65.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 47.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 329.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 245.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 283.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 237.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 59.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 285.3 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 65.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 47.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 263.3 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 329.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 190.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 47.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 59.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 237.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 332.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 177.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 190.2 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 197.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 237.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 236.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 237.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 296.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 296.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 237.7 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 245.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca2InPt2 (mp-21885) | 0.1247 | 0.000 | 3 |
Sr2InPd2 (mp-20843) | 0.2437 | 0.000 | 3 |
Ca2GaPt2 (mp-1078428) | 0.2850 | 0.000 | 3 |
Eu2InPt2 (mp-1095035) | 0.1578 | 0.000 | 3 |
Eu2InPd2 (mp-1095160) | 0.1235 | 0.000 | 3 |
SmAl (mp-978951) | 0.6630 | 0.000 | 2 |
CeAl (mp-20439) | 0.6502 | 0.015 | 2 |
TmAl (mp-16721) | 0.6635 | 0.000 | 2 |
TbAl (mp-11225) | 0.6583 | 0.000 | 2 |
DyAl (mp-433) | 0.6602 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv In_d Pd |
Final Energy/Atom-4.1501 eV |
Corrected Energy-41.5013 eV
-41.5013 eV = -41.5013 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)