Final Magnetic Moment0.008 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-0.503 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. |
Density4.15 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*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 205.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 278.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 158.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 282.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 246.7 |
BN (mp-984) | <1 0 1> | <1 1 1> | 183.2 |
BN (mp-984) | <1 1 0> | <0 1 0> | 166.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 164.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 333.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 56.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 205.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 166.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 282.9 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 67.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 333.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 278.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 282.9 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 282.9 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 278.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 82.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 278.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 67.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 205.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 145.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 287.8 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 169.7 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 123.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 158.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 218.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 328.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 278.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 328.9 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 158.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 164.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 164.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 333.8 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 276.7 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 287.8 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 278.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 218.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 166.9 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 207.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 205.6 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 222.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 238.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 226.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbIn4Rh (mp-672274) | 0.6333 | 0.007 | 3 |
CaIn4Ir (mp-20838) | 0.6483 | 0.000 | 3 |
LaMgRh (mp-569186) | 0.6984 | 0.000 | 3 |
CaIn4Rh (mp-21220) | 0.6523 | 0.000 | 3 |
SrIn4Ir (mp-21901) | 0.6826 | 0.000 | 3 |
Ga9Ir2 (mp-31311) | 0.5284 | 0.000 | 2 |
Ga9Rh2 (mp-31312) | 0.5363 | 0.000 | 2 |
Al9Co2 (mp-16488) | 0.2219 | 0.000 | 2 |
Al9Ir2 (mp-12003) | 0.0653 | 0.000 | 2 |
Mg13Ir3 (mp-16860) | 0.5706 | 0.002 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Rh_pv |
Final Energy/Atom-4.9061 eV |
Corrected Energy-107.9339 eV
-107.9339 eV = -107.9339 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)