Final Magnetic Moment7.378 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.807 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. |
Density6.90 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 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 124.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 278.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 248.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 67.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 231.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 222.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 222.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 256.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 201.1 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 222.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 267.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 248.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 89.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 124.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 153.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 46.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 256.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 335.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 154.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 267.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 111.7 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 153.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 205.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 308.0 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 154.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 67.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 231.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 111.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 248.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 201.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 300.0 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 222.7 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 267.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 92.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 217.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 46.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 62.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 290.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 222.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 46.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 268.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 268.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 67.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 46.2 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 222.7 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 240.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 67.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 46.2 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 114.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 341.7 |
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 |
---|---|---|---|
Hf2NiP (mp-5918) | 0.3418 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.4388 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.3771 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.4077 | 0.000 | 3 |
SrCa2In2Ge (mp-619206) | 0.4913 | 0.106 | 4 |
NdSi (mp-9967) | 0.1098 | 0.000 | 2 |
SmSi (mp-1025489) | 0.0552 | 0.000 | 2 |
TbSi (mp-1924) | 0.0661 | 0.000 | 2 |
DySi (mp-1182) | 0.0925 | 0.002 | 2 |
HoSi (mp-12900) | 0.1135 | 0.003 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd Si |
Final Energy/Atom-10.5567 eV |
Corrected Energy-84.4535 eV
-84.4535 eV = -84.4535 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)