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-0.319 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. |
Density15.64 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 MauguinPmma [51] |
Hall-P 2a 2a |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 74.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 236.3 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 78.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 26.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 185.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 236.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 109.7 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 179.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 111.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 148.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 124.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 259.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 128.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 137.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 99.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 150.9 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 128.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 199.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 174.1 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 204.9 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 52.5 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 148.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 174.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 131.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 27.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 68.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 148.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 161.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 124.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 219.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 178.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 199.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 268.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 199.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 153.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 54.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 281.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 204.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 128.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 137.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 128.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 230.5 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 342.9 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 55.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 164.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 178.3 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 128.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 123.4 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 148.1 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 259.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
533 | 166 | 155 | 0 | 0 | 0 |
166 | 468 | 168 | 0 | 0 | 0 |
155 | 168 | 496 | 0 | 0 | 0 |
0 | 0 | 0 | 125 | 0 | 0 |
0 | 0 | 0 | 0 | 112 | 0 |
0 | 0 | 0 | 0 | 0 | 115 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.2 | -0.6 | -0.5 | 0 | 0 | 0 |
-0.6 | 2.6 | -0.7 | 0 | 0 | 0 |
-0.5 | -0.7 | 2.4 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 8.7 |
Shear Modulus GV138 GPa |
Bulk Modulus KV275 GPa |
Shear Modulus GR133 GPa |
Bulk Modulus KR275 GPa |
Shear Modulus GVRH135 GPa |
Bulk Modulus KVRH275 GPa |
Elastic Anisotropy0.18 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2797 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1312 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3738 | 0.193 | 4 |
LuAu3 (mp-1025526) | 0.0645 | 0.000 | 2 |
VPt (mp-1017531) | 0.0765 | 0.000 | 2 |
Y3Mg (mp-1094968) | 0.0630 | 0.095 | 2 |
Y5Mg (mp-1094375) | 0.0880 | 0.059 | 2 |
Pr (mp-1059256) | 0.1287 | 0.029 | 1 |
Rb (mp-975204) | 0.1117 | 0.012 | 1 |
K (mp-972981) | 0.1025 | 0.008 | 1 |
Y (mp-1059189) | 0.0936 | 0.003 | 1 |
Ca (mp-1064227) | 0.1014 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv Pt |
Final Energy/Atom-8.7771 eV |
Corrected Energy-35.1083 eV
-35.1083 eV = -35.1083 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)