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-1.257 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. |
Density10.49 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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> | <1 0 0> | 197.4 |
C (mp-48) | <1 0 0> | <0 1 0> | 225.0 |
C (mp-48) | <1 0 1> | <0 0 1> | 178.3 |
C (mp-48) | <1 1 0> | <1 1 1> | 170.8 |
C (mp-48) | <1 1 1> | <1 0 0> | 355.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 321.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 280.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 170.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 197.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 51.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 254.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 225.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 94.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 127.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 94.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 178.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 192.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 287.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 203.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 197.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 141.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 254.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 197.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 331.2 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 203.6 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 287.1 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 287.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 94.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 178.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 276.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 178.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 157.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 188.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 203.8 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 192.8 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 164.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 94.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 178.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 82.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 157.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 254.5 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 141.0 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 305.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 152.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 280.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 118.4 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 113.9 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 353.5 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 160.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 1> | 234.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
154 | 78 | 100 | 0 | 0 | 0 |
78 | 126 | 97 | 0 | 0 | 0 |
100 | 97 | 156 | 0 | 0 | 0 |
0 | 0 | 0 | 47 | 0 | 0 |
0 | 0 | 0 | 0 | 44 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.6 | -2.7 | -5.8 | 0 | 0 | 0 |
-2.7 | 15.9 | -8.2 | 0 | 0 | 0 |
-5.8 | -8.2 | 15.2 | 0 | 0 | 0 |
0 | 0 | 0 | 21.2 | 0 | 0 |
0 | 0 | 0 | 0 | 22.9 | 0 |
0 | 0 | 0 | 0 | 0 | 28 |
Shear Modulus GV36 GPa |
Bulk Modulus KV110 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR106 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH108 GPa |
Elastic Anisotropy0.48 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba2PtAu (mp-675690) | 0.4636 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.7389 | 0.106 | 4 |
SmPt (mp-1025431) | 0.0725 | 0.000 | 2 |
PrPt (mp-1078557) | 0.0810 | 0.000 | 2 |
DyPt (mp-1078613) | 0.0612 | 0.000 | 2 |
TbPt (mp-1079305) | 0.0667 | 0.000 | 2 |
HoPt (mp-1079180) | 0.0490 | 0.000 | 2 |
Si (mp-1001113) | 0.5599 | 0.488 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Pt |
Final Energy/Atom-7.5251 eV |
Corrected Energy-60.2009 eV
-60.2009 eV = -60.2009 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)