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-0.950 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. |
Density8.81 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <1 0 0> | <0 0 1> | 141.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 216.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 330.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 113.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 330.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 198.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 297.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 126.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 63.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 325.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 255.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 165.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 190.4 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 216.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 283.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 126.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 165.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 231.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 63.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 165.4 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 305.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 63.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 231.5 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 174.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 317.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 231.5 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 174.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 311.8 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 216.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 162.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 198.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 363.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 132.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 87.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 264.6 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 217.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 28.3 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 130.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 198.4 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 253.9 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 317.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 33.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 141.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 85.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 311.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 174.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 130.7 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 216.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 217.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 330.8 |
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 |
---|---|---|---|
TaGeRh (mp-972224) | 0.1929 | 0.000 | 3 |
EuInPd (mp-22322) | 0.1791 | 0.000 | 3 |
YbMgAu (mp-11080) | 0.1621 | 0.000 | 3 |
EuCdAu (mp-11084) | 0.1667 | 0.000 | 3 |
EuCdPt (mp-1095346) | 0.1611 | 0.000 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.5258 | 0.000 | 4 |
Na2LiGaAs2 (mp-9722) | 0.6153 | 0.000 | 4 |
LiYb2InGe2 (mp-977355) | 0.5504 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.5418 | 0.000 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.5288 | 0.088 | 4 |
YbH2 (mp-864603) | 0.3356 | 0.000 | 2 |
CaH2 (mp-23713) | 0.3891 | 0.000 | 2 |
SrH2 (mp-23714) | 0.3664 | 0.000 | 2 |
Co2P (mp-22204) | 0.4835 | 0.000 | 2 |
BaH2 (mp-23715) | 0.3138 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Al Rh_pv |
Final Energy/Atom-6.1448 eV |
Corrected Energy-73.7372 eV
-73.7372 eV = -73.7372 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)