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-3.176 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. |
Density6.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.420 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 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 223.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 1> | 257.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 108.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 298.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 271.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 223.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 146.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 298.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 108.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 195.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 146.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 244.1 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 167.5 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 216.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 195.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 217.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 163.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 81.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 171.8 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 270.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 195.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 244.1 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 81.5 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 171.8 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 223.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 279.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 163.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 81.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 217.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 217.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 325.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 325.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 216.7 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 108.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 196.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 352.7 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 244.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 352.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 341.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 335.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 162.8 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 162.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 244.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 244.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 270.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 325.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 135.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 244.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 244.1 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 146.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
214 | 58 | 47 | 0 | 40 | 0 |
58 | 261 | 85 | 0 | 6 | 0 |
47 | 85 | 243 | 0 | 64 | 0 |
0 | 0 | 0 | 86 | 0 | -8 |
40 | 6 | 64 | 0 | 61 | 0 |
0 | 0 | 0 | -8 | 0 | 57 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.7 | -1.3 | 0.4 | 0 | -4.1 | 0 |
-1.3 | 4.8 | -2.1 | 0 | 2.6 | 0 |
0.4 | -2.1 | 6.6 | 0 | -7 | 0 |
0 | 0 | 0 | 11.9 | 0 | 1.8 |
-4.1 | 2.6 | -7 | 0 | 26.2 | 0 |
0 | 0 | 0 | 1.8 | 0 | 17.7 |
Shear Modulus GV76 GPa |
Bulk Modulus KV122 GPa |
Shear Modulus GR61 GPa |
Bulk Modulus KR90 GPa |
Shear Modulus GVRH68 GPa |
Bulk Modulus KVRH106 GPa |
Elastic Anisotropy1.61 |
Poisson's Ratio0.24 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.68 | 0.00 | 0.11 |
0.00 | 3.91 | 0.00 |
0.11 | 0.00 | 4.17 |
Dielectric Tensor εij (total) |
||
---|---|---|
37.33 | 0.00 | -23.81 |
0.00 | 18.60 | -0.00 |
-23.81 | -0.00 | 53.63 |
Polycrystalline dielectric constant
εpoly∞
3.92
|
Polycrystalline dielectric constant
εpoly
36.52
|
Refractive Index n1.98 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li7Fe5O12 (mp-771617) | 0.1802 | 0.016 | 3 |
Li2TiO3 (mp-760017) | 0.1273 | 0.156 | 3 |
Li2TiO3 (mp-36864) | 0.1254 | 0.011 | 3 |
Li7Ni5O12 (mp-771927) | 0.1882 | 0.036 | 3 |
Li2ZrO3 (mp-4156) | 0.1907 | 0.000 | 3 |
Li3Cr4FeO8 (mp-773209) | 0.2268 | 0.514 | 4 |
Li5Fe3(SnO5)2 (mp-769826) | 0.1961 | 0.019 | 4 |
Li2MnVO4 (mp-770994) | 0.2050 | 0.061 | 4 |
Li3Mn4FeO8 (mp-769811) | 0.2143 | 0.037 | 4 |
Li2MnCrO4 (mp-770856) | 0.2249 | 0.018 | 4 |
Te2Au (mp-1662) | 0.5091 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.2791 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.4955 | 0.009 | 2 |
BaO (mp-776658) | 0.4493 | 0.019 | 2 |
Te2Au (mp-567525) | 0.4773 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5117 | 0.139 | 5 |
Sb (mp-632286) | 0.7136 | 0.059 | 1 |
Te (mp-570459) | 0.6787 | 0.044 | 1 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Hf_pv O |
Final Energy/Atom-7.5942 eV |
Corrected Energy-95.2526 eV
Uncorrected energy = -91.1306 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -95.2526 eV
|
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)