Final Magnetic Moment0.027 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-0.304 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. |
Density16.40 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/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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) | <0 0 1> | <0 0 1> | 173.4 |
C (mp-48) | <1 0 0> | <0 0 1> | 220.7 |
C (mp-48) | <1 0 1> | <1 0 1> | 162.7 |
C (mp-48) | <1 1 0> | <1 1 1> | 129.7 |
C (mp-48) | <1 1 1> | <0 0 1> | 315.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 283.8 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 130.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 256.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 161.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 313.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 236.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 31.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 130.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 157.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 227.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 227.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 78.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 201.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 86.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 252.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 201.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 78.8 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 172.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 130.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 281.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 220.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 161.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 63.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 281.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 78.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 227.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 227.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 15.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 110.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 141.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 141.9 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 97.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 227.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 120.7 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 113.8 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 236.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 130.1 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 129.7 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 315.3 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 161.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 205.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 205.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
246 | 151 | 147 | 0 | 0 | 0 |
151 | 246 | 147 | 0 | 0 | 0 |
147 | 147 | 283 | 0 | 0 | 0 |
0 | 0 | 0 | 73 | 0 | 0 |
0 | 0 | 0 | 0 | 73 | 0 |
0 | 0 | 0 | 0 | 0 | 95 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.3 | -3.2 | -2.1 | 0 | 0 | 0 |
-3.2 | 7.3 | -2.1 | 0 | 0 | 0 |
-2.1 | -2.1 | 5.8 | 0 | 0 | 0 |
0 | 0 | 0 | 13.6 | 0 | 0 |
0 | 0 | 0 | 0 | 13.6 | 0 |
0 | 0 | 0 | 0 | 0 | 10.5 |
Shear Modulus GV70 GPa |
Bulk Modulus KV185 GPa |
Shear Modulus GR67 GPa |
Bulk Modulus KR184 GPa |
Shear Modulus GVRH69 GPa |
Bulk Modulus KVRH185 GPa |
Elastic Anisotropy0.27 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlAsPt5 (mp-1025306) | 0.1585 | 0.001 | 3 |
GaAsPd5 (mp-1025346) | 0.2249 | 0.000 | 3 |
MgAsPt5 (mp-865146) | 0.0511 | 0.000 | 3 |
ZnPd5Se (mp-1025222) | 0.1513 | 0.000 | 3 |
CdAsPt5 (mp-1025311) | 0.2496 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn As Pt |
Final Energy/Atom-5.4854 eV |
Corrected Energy-38.3979 eV
-38.3979 eV = -38.3979 eV (uncorrected energy)
|
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)