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-0.847 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. |
Density6.47 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 128.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 212.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 42.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 156.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 199.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 185.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 270.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 28.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 212.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 150.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 128.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 356.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 156.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 85.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 213.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 242.2 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 212.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 225.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 313.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 299.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 214.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 212.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 213.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 128.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 106.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 270.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 185.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 128.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 128.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 225.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 225.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 284.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 213.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 356.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 128.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 225.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 313.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 199.4 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 284.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 227.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 299.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 256.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 313.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 227.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 284.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 85.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 75.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 71.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 313.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 356.2 |
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 |
---|---|---|---|
BaCdBi2 (mp-30426) | 0.1519 | 0.000 | 3 |
BaZnBi2 (mp-30427) | 0.2512 | 0.017 | 3 |
BaMnSb2 (mp-29206) | 0.3481 | 0.341 | 3 |
BaCdSb2 (mp-30040) | 0.2216 | 0.015 | 3 |
UCuP2 (mp-30534) | 0.3663 | 0.037 | 3 |
ZrCuSiP (mp-20588) | 0.5709 | 0.000 | 4 |
ZrCuGeAs (mp-1078698) | 0.6039 | 0.000 | 4 |
ZrCuSiAs (mp-9929) | 0.6206 | 0.000 | 4 |
HfCuGeAs (mp-1080723) | 0.6295 | 0.000 | 4 |
HfCuSiAs (mp-1079332) | 0.6443 | 0.000 | 4 |
CaPd2 (mp-1063133) | 0.7287 | 0.297 | 2 |
ThFe2 (mp-1062988) | 0.7457 | 0.651 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Cu_pv P |
Final Energy/Atom-5.7581 eV |
Corrected Energy-46.0646 eV
Uncorrected energy = -46.0646 eV
Corrected energy = -46.0646 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)