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-1.338 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. |
Density14.58 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 |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <1 0 0> | <0 1 0> | 213.0 |
C (mp-48) | <1 1 1> | <0 1 0> | 213.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 73.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 121.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 229.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 136.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 136.2 |
C (mp-48) | <0 0 1> | <0 1 1> | 117.0 |
C (mp-48) | <1 0 1> | <0 0 1> | 268.3 |
C (mp-48) | <1 1 0> | <1 1 1> | 164.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 317.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 317.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 213.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 114.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 90.8 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 273.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 156.0 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 273.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 45.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 219.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 195.1 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 273.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 170.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 227.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 273.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 136.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 213.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 48.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 156.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 195.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 45.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 219.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 97.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 334.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 181.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 195.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 136.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 227.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 191.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 195.1 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 109.3 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 244.6 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 351.0 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 181.6 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 136.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 213.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 114.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 195.0 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 213.0 |
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) | 0.7081 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.7129 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.7202 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.6847 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.4607 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.6703 | 0.106 | 4 |
CeAu (mp-1025468) | 0.1348 | 0.000 | 2 |
ErPt (mp-1025444) | 0.0440 | 0.000 | 2 |
TmPt (mp-1025409) | 0.0315 | 0.000 | 2 |
GdPt (mp-11428) | 0.1055 | 0.000 | 2 |
PuPd (mp-1079174) | 0.0979 | 0.970 | 2 |
Si (mp-1001113) | 0.4474 | 0.488 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Lu_3 Pt |
Final Energy/Atom-6.6335 eV |
Corrected Energy-53.0682 eV
-53.0682 eV = -53.0682 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)