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-0.930 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. |
Density9.42 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 74.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 290.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 207.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 268.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 290.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 335.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 251.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 261.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 138.0 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 111.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 237.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 276.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 223.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 290.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 304.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 270.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 298.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 138.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 237.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 207.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.1 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 230.6 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 74.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 223.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 174.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 138.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 186.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 261.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 138.0 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 111.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 223.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 261.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 186.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 304.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 298.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 237.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 223.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 268.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 101.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 101.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 261.0 |
BN (mp-984) | <0 0 1> | <1 0 1> | 201.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 237.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 135.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 232.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 186.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 201.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 268.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 74.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 232.4 |
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 |
---|---|---|---|
DySnPd (mp-30618) | 0.1405 | 0.000 | 3 |
ErNiSn (mp-622620) | 0.2037 | 0.000 | 3 |
HoSnPd (mp-11764) | 0.1431 | 0.000 | 3 |
SmSnPd (mp-571581) | 0.1553 | 0.000 | 3 |
YSnPd (mp-1095628) | 0.0859 | 0.000 | 3 |
EuIn2(GeIr)4 (mp-1095411) | 0.7434 | 0.000 | 4 |
LaAg2 (mp-1025059) | 0.3133 | 0.000 | 2 |
EuAu2 (mp-1071698) | 0.2891 | 0.000 | 2 |
EuAg2 (mp-1436) | 0.2476 | 0.000 | 2 |
PrAg2 (mp-1072619) | 0.3277 | 0.000 | 2 |
PuCu2 (mp-1025032) | 0.3025 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Sn_d Pd |
Final Energy/Atom-5.5311 eV |
Corrected Energy-66.3737 eV
-66.3737 eV = -66.3737 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)