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-3.391 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. |
Density3.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.175 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 256.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 228.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 313.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 199.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 142.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 228.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 228.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 313.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 114.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 199.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 342.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 313.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 342.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 342.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 256.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 228.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 228.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 199.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 114.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 85.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 220.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 228.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 57.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 199.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 114.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 28.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 256.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 85.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 171.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 28.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 114.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 85.6 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 212.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 114.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 313.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 199.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 256.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 199.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 114.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 313.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 114.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 28.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 256.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 199.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 220.0 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 212.5 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 228.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 212.5 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 228.3 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.01306 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.01306 | 0.00000 | 0.00000 |
0.05506 | 0.05506 | -0.02229 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.08099 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.10 | -0.00 | 0.00 |
-0.00 | 3.10 | 0.00 |
0.00 | 0.00 | 3.08 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.63 | -0.00 | 0.00 |
-0.00 | 8.63 | -0.00 |
0.00 | -0.00 | 8.54 |
Polycrystalline dielectric constant
εpoly∞
3.10
|
Polycrystalline dielectric constant
εpoly
8.60
|
Refractive Index n1.76 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al2CoO4 (mp-697856) | 0.2330 | 0.023 | 3 |
Al2CoO4 (mp-705606) | 0.2357 | 0.034 | 3 |
Al2CoO4 (mp-705581) | 0.2314 | 0.051 | 3 |
MgAl2O4 (mp-34144) | 0.2338 | 0.010 | 3 |
Ca(MoO2)2 (mvc-10379) | 0.2296 | 0.094 | 3 |
Li2Ti3VO8 (mp-771549) | 0.2473 | 0.037 | 4 |
Li2MnNb3O8 (mp-761308) | 0.2547 | 0.075 | 4 |
Li2Cr3NiO8 (mp-773779) | 0.2324 | 0.065 | 4 |
Li2Ti3FeO8 (mp-778277) | 0.2388 | 0.040 | 4 |
Li2Mn3VO8 (mp-849953) | 0.2430 | 0.048 | 4 |
Fe3O4 (mp-542433) | 0.3985 | 0.055 | 2 |
Fe3O4 (mp-567124) | 0.4037 | 0.043 | 2 |
Ni3S4 (mp-1050) | 0.4027 | 0.000 | 2 |
Fe3O4 (mp-650112) | 0.3835 | 0.041 | 2 |
Fe3O4 (mp-716052) | 0.4015 | 0.016 | 2 |
Li4Nb3V3(NiO8)2 (mp-771722) | 0.2947 | 0.151 | 5 |
Li4Mn3Cr3(NiO8)2 (mp-761445) | 0.2915 | 0.056 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.2736 | 0.072 | 5 |
Li4Co3Ni2Sb3O16 (mp-763155) | 0.3013 | 0.087 | 5 |
Li4Fe3Sn3(TeO8)2 (mp-775074) | 0.2410 | 0.053 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6190 | 0.030 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6201 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6239 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6202 | 0.062 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6265 | 0.012 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Be_sv Al O |
Final Energy/Atom-7.1819 eV |
Corrected Energy-424.6617 eV
-424.6617 eV = -402.1884 eV (uncorrected energy) - 22.4733 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)