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-0.159 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. |
Density9.54 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 MauguinImm2 [44] |
HallI 2 2 |
Point Groupmm2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 76.0 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 126.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 126.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 163.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 152.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 126.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 316.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 114.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 141.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 163.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 187.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 140.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 266.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 190.0 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 235.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 163.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 97.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 50.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 170.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 141.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 152.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 194.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 164.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 177.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 46.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 210.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 240.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 170.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 93.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 126.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 53.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 190.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 163.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 266.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 146.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 253.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 163.1 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 257.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 266.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 190.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 114.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 210.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 164.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 164.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 88.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 253.3 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 159.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 244.7 |
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 |
---|---|---|---|
TiCuNi2 (mp-1079193) | 0.1004 | 0.021 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2968 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1386 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3217 | 0.193 | 4 |
MgRh5 (mp-977273) | 0.1027 | 0.045 | 2 |
MgRh3 (mp-865611) | 0.1076 | 0.000 | 2 |
LaMg (mp-1094164) | 0.1124 | 0.095 | 2 |
ZrSn (mp-1094283) | 0.1007 | 0.352 | 2 |
ZrAu4 (mp-17813) | 0.1058 | 0.000 | 2 |
Y (mp-1059189) | 0.1643 | 0.003 | 1 |
Er (mp-99) | 0.1881 | 0.010 | 1 |
Dy (mp-88) | 0.1881 | 0.019 | 1 |
Y (mp-112) | 0.1881 | 0.003 | 1 |
Tm (mp-143) | 0.1880 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Rh_pv |
Final Energy/Atom-6.1403 eV |
Corrected Energy-24.5613 eV
-24.5613 eV = -24.5613 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)