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-0.525 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. |
Density5.75 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 MauguinP21/c [14] |
Hall-P 2ybc |
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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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) | <0 0 1> | <0 0 1> | 207.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 165.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 56.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 207.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 283.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 280.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 280.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 159.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 336.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 289.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 159.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 280.1 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 67.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 165.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 336.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 219.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 331.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 331.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 168.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 207.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 219.3 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 269.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 67.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 175.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 201.8 |
Te2W (mp-22693) | <1 0 1> | <1 0 -1> | 201.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 67.3 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 168.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 239.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 41.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 207.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 227.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 289.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 124.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 336.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 224.1 |
Ag (mp-124) | <1 1 0> | <1 1 -1> | 175.1 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 340.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 224.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 248.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 207.0 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 113.5 |
BN (mp-984) | <1 0 1> | <1 1 1> | 184.2 |
BN (mp-984) | <1 1 0> | <0 1 0> | 168.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 168.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 280.1 |
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 |
---|---|---|---|
YbIn4Rh (mp-672274) | 0.6346 | 0.007 | 3 |
Eu4O3F7 (mp-753354) | 0.6846 | 0.000 | 3 |
CaIn4Ir (mp-20838) | 0.6491 | 0.000 | 3 |
LaMgRh (mp-569186) | 0.6786 | 0.000 | 3 |
CaIn4Rh (mp-21220) | 0.6532 | 0.000 | 3 |
LiYb2InGe2 (mp-977355) | 0.7317 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.7341 | 0.000 | 4 |
Ga9Ir2 (mp-31311) | 0.5187 | 0.000 | 2 |
Ga9Rh2 (mp-31312) | 0.5294 | 0.000 | 2 |
Al9Rh2 (mp-1645) | 0.0653 | 0.000 | 2 |
Al9Co2 (mp-16488) | 0.2620 | 0.000 | 2 |
Mg13Ir3 (mp-16860) | 0.5845 | 0.002 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Ir |
Final Energy/Atom-5.1965 eV |
Corrected Energy-114.3232 eV
-114.3232 eV = -114.3232 eV (uncorrected energy)
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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)