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-0.602 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.097 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. |
Density4.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiS2 |
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 MauguinPbcn [60] |
Hall-P 2n 2ab |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 229.0 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 249.7 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 202.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 121.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 138.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 294.4 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 196.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 245.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 171.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 55.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 200.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 202.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 283.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 324.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 55.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 206.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 229.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 332.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 323.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 323.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 286.3 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 200.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 343.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 161.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 80.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 243.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 343.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 264.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 117.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 147.2 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 80.9 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 200.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 111.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 98.2 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 245.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 200.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 324.1 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 202.2 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 88.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 121.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 58.9 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 283.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 294.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 323.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 245.5 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 194.2 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 194.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 221.9 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 200.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 138.7 |
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 |
---|---|---|---|
FeCu3S8 (mp-685605) | 0.4349 | 0.019 | 3 |
Ge3Rh2Se3 (mp-976401) | 0.3797 | 0.000 | 3 |
Ge3Ir2Se3 (mp-975924) | 0.4050 | 0.000 | 3 |
SiTePt (mp-29397) | 0.3998 | 0.000 | 3 |
CoPSe (mp-10368) | 0.4225 | 0.000 | 3 |
ScAlCO (mp-972937) | 0.5901 | 0.016 | 4 |
LiMnOF2 (mp-766924) | 0.6090 | 0.097 | 4 |
Li2Co3SnO8 (mp-765424) | 0.6203 | 0.203 | 4 |
TiFe(BiO3)2 (mp-560185) | 0.6009 | 0.015 | 4 |
Mn2FeWO6 (mp-1078277) | 0.6343 | 0.115 | 4 |
U2N3 (mp-22387) | 0.4171 | 0.006 | 2 |
P3Pd (mp-1021498) | 0.4131 | 0.058 | 2 |
Mg3P2 (mp-2514) | 0.4115 | 0.000 | 2 |
Mg3As2 (mp-1990) | 0.4157 | 0.000 | 2 |
Be3N2 (mp-18337) | 0.3929 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.7101 | 0.083 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv S |
Final Energy/Atom-4.8443 eV |
Corrected Energy-63.4391 eV
-63.4391 eV = -58.1314 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)
|
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)