Final Magnetic Moment0.001 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-0.717 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. |
Density4.84 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 MauguinPbcm [57] |
Hall-P 2c 2b |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 325.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 325.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 222.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 120.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 162.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 241.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 232.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 325.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 162.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 46.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 111.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 138.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 222.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 92.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 92.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 222.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 232.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 185.8 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 222.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 46.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 145.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 162.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 46.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 111.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 232.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 232.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 46.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 222.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 46.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 232.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 232.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 185.8 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 222.8 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 241.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 139.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 244.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 232.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 185.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 222.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 325.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 232.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 222.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 232.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 222.8 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 241.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 281.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 232.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 46.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 232.2 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 222.8 |
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 |
---|---|---|---|
Y4GaCo4 (mp-21875) | 0.3736 | 0.000 | 3 |
Nd3(GeRu)2 (mp-630836) | 0.2926 | 0.000 | 3 |
Sm3(SiIr)2 (mp-29989) | 0.3675 | 0.000 | 3 |
Y3(SiRh)2 (mp-504772) | 0.2810 | 0.000 | 3 |
Ca3(GaPt)2 (mp-31479) | 0.1799 | 0.000 | 3 |
Mg3Si4 (mp-1075018) | 0.7029 | 0.222 | 2 |
Mg3Si4 (mp-1075168) | 0.6876 | 0.218 | 2 |
Mg3Si4 (mp-1075277) | 0.7263 | 0.188 | 2 |
Mg5Si6 (mp-1075481) | 0.7380 | 0.157 | 2 |
Mg6Si5 (mp-1073950) | 0.6513 | 0.225 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ga_d Pd |
Final Energy/Atom-3.9185 eV |
Corrected Energy-109.7191 eV
Uncorrected energy = -109.7191 eV
Corrected energy = -109.7191 eV
|
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)