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-0.750 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. |
Density8.37 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 194.5 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 338.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 270.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 195.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 48.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 152.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 118.4 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 48.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 45.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 270.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 253.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 258.3 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 270.7 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 203.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 118.4 |
BN (mp-984) | <1 0 1> | <1 0 1> | 200.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 287.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 152.3 |
Al (mp-134) | <1 0 0> | <0 1 1> | 48.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 287.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 287.6 |
TeO2 (mp-2125) | <1 1 0> | <0 1 1> | 97.2 |
TeO2 (mp-2125) | <1 1 1> | <0 1 0> | 101.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 270.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 152.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 146.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 135.4 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 137.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 91.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 304.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 270.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 66.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 135.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 169.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 243.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 321.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 287.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 182.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 152.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 244.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 338.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 195.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 340.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 287.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 236.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 169.2 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 236.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 145.9 |
Fe3O4 (mp-19306) | <1 1 1> | <0 1 0> | 253.8 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 50.8 |
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 |
---|---|---|---|
Hf2NiP (mp-5918) | 0.5679 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.6118 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.6089 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.5440 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.6089 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.5775 | 0.106 | 4 |
TiSi (mp-7092) | 0.3049 | 0.000 | 2 |
NdRh (mp-999335) | 0.1016 | 0.000 | 2 |
PrRh (mp-999305) | 0.1389 | 0.000 | 2 |
ScGa (mp-11411) | 0.3342 | 0.000 | 2 |
ZrGa (mp-30682) | 0.3267 | 0.000 | 2 |
Si (mp-1001113) | 0.5487 | 0.488 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Rh_pv |
Final Energy/Atom-6.8876 eV |
Corrected Energy-27.5504 eV
-27.5504 eV = -27.5504 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)