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-3.142 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. |
Density4.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.132 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 202.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 303.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 303.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 148.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 244.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 202.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 303.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 162.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 270.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 162.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 236.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 236.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 236.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 236.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 270.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 285.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 236.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 303.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 337.5 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 270.0 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 162.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 270.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 319.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 303.8 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 244.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 303.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 89.1 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 190.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 -1> | 264.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 319.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 239.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 303.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 239.6 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 267.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 337.5 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 239.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 135.0 |
BN (mp-984) | <1 0 1> | <0 1 0> | 337.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 236.3 |
MoS2 (mp-1434) | <1 1 1> | <0 1 0> | 236.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 239.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 236.3 |
Al (mp-134) | <1 0 0> | <0 1 0> | 337.5 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 148.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 89.1 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 190.6 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 303.8 |
TiO2 (mp-2657) | <0 0 1> | <0 1 1> | 285.9 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 135.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 79.9 |
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.47 | -0.00 | 0.01 |
-0.00 | 3.80 | 0.00 |
0.01 | 0.00 | 3.87 |
Dielectric Tensor εij (total) |
||
---|---|---|
13.89 | -0.00 | 3.91 |
-0.00 | 15.65 | 0.00 |
3.91 | 0.00 | 22.33 |
Polycrystalline dielectric constant
εpoly∞
3.71
|
Polycrystalline dielectric constant
εpoly
17.29
|
Refractive Index n1.93 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaTmO2 (mp-754796) | 0.0594 | 0.002 | 3 |
NaDyO2 (mp-752672) | 0.0114 | 0.000 | 3 |
NaErO2 (mp-5586) | 0.0472 | 0.000 | 3 |
NaHoO2 (mp-755617) | 0.0696 | 0.000 | 3 |
NaLuO2 (mp-754250) | 0.0732 | 0.007 | 3 |
Li5Co3(NiO5)2 (mp-771437) | 0.2557 | 0.094 | 4 |
Li2VO2F (mp-861538) | 0.2737 | 0.187 | 4 |
Li5Co5(CuO6)2 (mp-766614) | 0.2568 | 0.124 | 4 |
Li5Ni3(SbO5)2 (mp-773234) | 0.2655 | 0.078 | 4 |
Li3Mn2VO6 (mp-772057) | 0.2864 | 0.076 | 4 |
Te2Au (mp-1662) | 0.5834 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.3976 | 0.000 | 2 |
Te2Au (mp-571547) | 0.6392 | 0.010 | 2 |
BaO (mp-776658) | 0.5253 | 0.019 | 2 |
Te2Au (mp-567525) | 0.5253 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5604 | 0.139 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Y_sv O |
Final Energy/Atom-7.2097 eV |
Corrected Energy-120.9738 eV
-120.9738 eV = -115.3555 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
|
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)