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 / Atom0.069 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.759 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. |
Density6.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrNiSn |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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> | <1 1 0> | 171.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 283.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 283.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 171.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 210.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 161.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 40.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 57.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 70.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 280.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 171.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 280.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 40.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 57.2 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 70.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 171.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 323.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 40.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 57.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 70.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 161.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 81.0 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 229.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 202.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 81.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 114.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 280.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 202.4 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 202.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 202.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 229.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 323.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 210.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 280.4 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 280.4 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 280.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 161.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 229.0 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 210.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 70.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 283.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 70.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 229.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 283.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 81.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 161.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 171.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 242.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 202.4 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 283.4 |
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 |
---|---|---|---|
GdPbAu (mp-20415) | 0.0000 | 0.000 | 3 |
ZnFeSb (mp-20768) | 0.0000 | 0.477 | 3 |
MnSbPd (mp-4142) | 0.0000 | 0.485 | 3 |
HoSbPt (mp-16376) | 0.0000 | 0.000 | 3 |
ThNiSn (mp-22786) | 0.0000 | 0.000 | 3 |
K2O (mp-971) | 0.0000 | 0.000 | 2 |
NpH2 (mp-24285) | 0.0000 | 0.058 | 2 |
BaF2 (mp-1029) | 0.0000 | 0.000 | 2 |
AsRh2 (mp-2302) | 0.0000 | 0.000 | 2 |
NpO2 (mp-2616) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Ni_pv Sn_d |
Final Energy/Atom-6.0378 eV |
Corrected Energy-18.1134 eV
Uncorrected energy = -18.1134 eV
Corrected energy = -18.1134 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)