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-0.410 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. |
Density4.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.766 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 146.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 172.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 114.0 |
TeO2 (mp-2125) | <0 0 1> | <1 1 -1> | 192.9 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 146.2 |
SiC (mp-7631) | <1 0 1> | <1 1 -1> | 192.9 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 228.1 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 275.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 -1> | 192.9 |
Mg (mp-153) | <1 0 1> | <1 0 -1> | 169.6 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 275.6 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 228.1 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 275.6 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 275.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 -1> | 192.9 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 275.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 114.0 |
Cu (mp-30) | <1 0 0> | <1 0 -1> | 169.6 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 228.1 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 114.0 |
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.
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.11 | 0.00 | 1.88 |
0.00 | 5.82 | 0.00 |
1.88 | 0.00 | 9.16 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.38 | 0.00 | 1.30 |
0.00 | 6.04 | 0.00 |
1.30 | 0.00 | 13.35 |
Polycrystalline dielectric constant
εpoly∞
8.03
|
Polycrystalline dielectric constant
εpoly
9.59
|
Refractive Index n2.83 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sb2MoSe (mp-29912) | 0.6780 | 0.000 | 3 |
Nb2Te6I (mp-28745) | 0.6756 | 0.000 | 3 |
Te4MoBr (mp-29190) | 0.4973 | 0.000 | 3 |
Nb4Te17I4 (mp-651961) | 0.6790 | 0.000 | 3 |
HfNbP (mp-22637) | 0.7368 | 0.000 | 3 |
V3P (mp-18350) | 0.7075 | 0.000 | 2 |
Ta2Te3 (mp-542634) | 0.7150 | 0.000 | 2 |
Nb3As (mp-504425) | 0.7104 | 0.000 | 2 |
Y8Co5 (mp-573425) | 0.7285 | 0.001 | 2 |
Nb2Se9 (mp-541106) | 0.2197 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Se |
Final Energy/Atom-4.9214 eV |
Corrected Energy-108.2700 eV
-108.2700 eV = -108.2700 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)