Final Magnetic Moment0.315 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-0.690 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. |
Density6.24 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <1 0 0> | <1 1 0> | 168.1 |
C (mp-48) | <1 1 0> | <1 1 1> | 135.4 |
C (mp-48) | <1 1 1> | <1 0 0> | 237.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 196.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 278.6 |
C (mp-48) | <0 0 1> | <1 0 1> | 169.7 |
C (mp-48) | <1 0 1> | <1 1 0> | 252.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 327.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 271.5 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 135.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 203.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 237.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 135.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 81.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 305.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 237.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 278.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 81.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 126.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 131.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 208.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 135.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 163.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 65.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 147.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 327.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 135.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 67.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 311.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 147.5 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 101.8 |
InP (mp-20351) | <1 1 1> | <1 0 1> | 237.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 237.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 270.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 295.0 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 245.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 131.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 1> | 270.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 245.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 89.2 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 208.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 81.9 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 180.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 210.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 213.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 327.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdCoSi (mp-21890) | 0.1793 | 0.000 | 3 |
LaFeSi (mp-505332) | 0.2440 | 0.000 | 3 |
NdFeSi (mp-20690) | 0.2794 | 0.000 | 3 |
PrFeSi (mp-1018895) | 0.2231 | 0.000 | 3 |
PrCoSi (mp-1018892) | 0.1808 | 0.000 | 3 |
K2NaAlP2 (mp-9068) | 0.6392 | 0.000 | 4 |
K2NaGaP2 (mp-9666) | 0.6729 | 0.000 | 4 |
BaCdSbF (mp-1078693) | 0.6947 | 0.000 | 4 |
K2NaGaAs2 (mp-9676) | 0.6589 | 0.000 | 4 |
K2NaAlAs2 (mp-9069) | 0.6687 | 0.000 | 4 |
Bi3O2 (mp-1022722) | 0.7362 | 0.125 | 2 |
Nd5Fe5As5O4F (mp-698941) | 0.6994 | 0.161 | 5 |
Sm6Fe6As6O5F (mp-697821) | 0.7495 | 0.170 | 5 |
SrNd5Fe6(AsO)6 (mp-694989) | 0.7473 | 0.154 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Co Si |
Final Energy/Atom-6.5123 eV |
Corrected Energy-38.9319 eV
Uncorrected energy = -39.0739 eV
Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV
Corrected energy = -38.9319 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)