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-0.387 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. |
Density7.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.674 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.000 | 110.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.001 | 159.4 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.003 | 115.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.008 | 159.4 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 0.009 | 364.9 |
Cu (mp-30) | <1 0 0> | <1 1 1> | 0.009 | 166.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.010 | 49.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.010 | 36.8 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 0.011 | 130.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.011 | 184.1 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.013 | 159.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.013 | 196.0 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 0.015 | 166.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.016 | 115.0 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 0.017 | 312.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.019 | 85.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.020 | 306.3 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 0.029 | 253.1 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.030 | 234.6 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.030 | 159.3 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.032 | 207.1 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 0> | 0.034 | 279.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.034 | 234.6 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.035 | 199.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.036 | 115.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.043 | 159.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 0.043 | 182.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.044 | 161.1 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 0.045 | 208.5 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 0.048 | 364.9 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.050 | 159.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 0.051 | 208.5 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.051 | 115.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 0.052 | 208.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 0.052 | 234.6 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.056 | 184.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.063 | 85.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.065 | 119.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.065 | 115.0 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.067 | 159.3 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.068 | 299.1 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.068 | 196.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.069 | 276.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 0.070 | 286.7 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.072 | 79.7 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.076 | 232.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.077 | 85.8 |
LaF3 (mp-905) | <0 0 1> | <1 0 1> | 0.078 | 182.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.080 | 257.3 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 0.081 | 39.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
115 | 34 | 3 | 0 | 0 | 0 |
34 | 115 | 3 | -0 | 0 | 0 |
3 | 3 | 1 | 0 | 0 | 0 |
0 | -0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 40 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.9 | -2.5 | -16.9 | -5.3 | 0 | 0 |
-2.5 | 9.9 | -16.9 | 5.3 | 0 | 0 |
-16.9 | -16.9 | 815 | 0 | 0 | 0 |
-5.3 | 5.3 | 0 | 1260.7 | 0 | 0 |
0 | 0 | 0 | 0 | 1260.7 | -10.6 |
0 | 0 | 0 | 0 | -10.6 | 24.9 |
Shear Modulus GV21 GPa |
Bulk Modulus KV35 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH18 GPa |
Elastic Anisotropy98.62 |
Poisson's Ratio0.24 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
19.01 | 0.00 | 0.00 |
0.00 | 19.01 | 0.00 |
0.00 | 0.00 | 7.83 |
Dielectric Tensor εij (total) |
||
---|---|---|
20.08 | 0.00 | 0.00 |
0.00 | 20.08 | 0.00 |
0.00 | 0.00 | 7.83 |
Polycrystalline dielectric constant
εpoly∞
15.28
|
Polycrystalline dielectric constant
εpoly
16.00
|
Refractive Index n3.91 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn3NiO8 (mp-773296) | 0.1566 | 0.088 | 3 |
Co3NiO8 (mp-765936) | 0.1522 | 0.038 | 3 |
MnCo3O8 (mp-765876) | 0.1601 | 0.399 | 3 |
Co3NiO8 (mp-765866) | 0.1039 | 0.081 | 3 |
Mn7CrO16 (mp-769632) | 0.1642 | 0.060 | 3 |
CaNiWO6 (mvc-14986) | 0.5689 | 0.303 | 4 |
Ti2Mn3Cr3O16 (mp-771540) | 0.5659 | 0.084 | 4 |
Ti3Mn3Cr2O16 (mp-770915) | 0.5754 | 0.098 | 4 |
LiV3(OF3)2 (mp-766156) | 0.5211 | 0.082 | 4 |
Ti2Mn3Co3O16 (mp-771910) | 0.5786 | 0.059 | 4 |
CoS2 (mvc-11244) | 0.1399 | 0.073 | 2 |
NiS2 (mvc-1) | 0.1229 | 0.044 | 2 |
FeO2 (mp-632573) | 0.1376 | 0.378 | 2 |
CeSe2 (mp-1080293) | 0.0602 | 0.073 | 2 |
MnO2 (mp-715446) | 0.1368 | 0.033 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pt Se |
Final Energy/Atom-4.7416 eV |
Corrected Energy-14.2248 eV
-14.2248 eV = -14.2248 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)