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-2.661 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. |
Density4.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.720 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/m [12] |
Hall-C 2y |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 110.0 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 353.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 329.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 219.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 271.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 94.8 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 271.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 274.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 213.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 94.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 260.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 47.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 165.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 189.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 213.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 159.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 284.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 47.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 117.7 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 274.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 260.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 118.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 67.5 |
Te2W (mp-22693) | <1 0 1> | <1 0 -1> | 196.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 274.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 262.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 213.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 284.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 196.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 71.1 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 315.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 118.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 329.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 189.6 |
BN (mp-984) | <0 0 1> | <1 0 1> | 262.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 219.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 274.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 199.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 199.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 331.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 210.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 165.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 179.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 159.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 47.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 284.5 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 313.8 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 156.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 179.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 278.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
159 | 69 | 26 | 0 | -3 | 0 |
69 | 265 | 29 | 0 | 9 | 0 |
26 | 29 | 193 | 0 | 14 | 0 |
0 | 0 | 0 | 47 | 0 | -3 |
-3 | 9 | 14 | 0 | 59 | 0 |
0 | 0 | 0 | -3 | 0 | 86 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.2 | -1.8 | -0.7 | -0.0 | 0.8 | 0.0 |
-1.8 | 4.3 | -0.4 | 0.0 | -0.6 | 0.0 |
-0.7 | -0.4 | 5.4 | 0.0 | -1.2 | -0.0 |
-0.0 | 0.0 | 0.0 | 21.1 | 0.0 | 0.8 |
0.8 | -0.6 | -1.2 | 0.0 | 17.5 | 0.0 |
0.0 | 0.0 | -0.0 | 0.8 | 0.0 | 11.7 |
Shear Modulus GV71 GPa |
Bulk Modulus KV96 GPa |
Shear Modulus GR65 GPa |
Bulk Modulus KR90 GPa |
Shear Modulus GVRH68 GPa |
Bulk Modulus KVRH93 GPa |
Elastic Anisotropy0.54 |
Poisson's Ratio0.21 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.58 | -0.00 | 0.02 |
-0.00 | 3.81 | -0.00 |
0.02 | -0.00 | 3.47 |
Dielectric Tensor εij (total) |
||
---|---|---|
15.43 | -0.00 | -0.89 |
-0.00 | 40.50 | -0.00 |
-0.89 | -0.00 | 12.46 |
Polycrystalline dielectric constant
εpoly∞
3.62
|
Polycrystalline dielectric constant
εpoly
22.80
|
Refractive Index n1.90 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li5NbO5 (mp-770649) | 0.0475 | 0.021 | 3 |
Na5BiO5 (mp-760400) | 0.4320 | 0.000 | 3 |
Li5SbO5 (mp-29364) | 0.1364 | 0.000 | 3 |
Li5BiO5 (mp-29365) | 0.3689 | 0.000 | 3 |
Li5MnO5 (mp-770101) | 0.3084 | 0.063 | 3 |
Li5VO3F2 (mp-765788) | 0.4328 | 0.078 | 4 |
Li5NiO3F2 (mp-764683) | 0.4192 | 0.093 | 4 |
Li3Mn2OF5 (mp-767181) | 0.4203 | 0.099 | 4 |
Fe13O15 (mp-767312) | 0.6191 | 0.601 | 2 |
Ti11O14 (mp-759754) | 0.6504 | 0.047 | 2 |
Fe3O4 (mp-715614) | 0.6110 | 0.468 | 2 |
Fe3O4 (mp-612405) | 0.6901 | 0.876 | 2 |
Cr3O4 (mp-772696) | 0.6318 | 0.082 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ta_pv O |
Final Energy/Atom-6.5367 eV |
Corrected Energy-75.4151 eV
-75.4151 eV = -71.9036 eV (uncorrected energy) - 3.5114 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)