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-3.382 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density4.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi6Zr2O7 + Y2O3 |
Band Gap4.181 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 MauguinC222 [21] |
HallC 2 2 |
Point Group222 |
Crystal Systemorthorhombic |
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) | <0 0 1> | <1 0 0> | 196.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 280.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 190.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 327.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 333.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 267.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 333.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 327.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 303.3 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 151.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 151.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 38.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 267.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 190.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 190.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 131.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 199.9 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 114.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 343.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 333.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 303.3 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 38.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 262.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 333.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 262.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 303.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 327.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 280.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 343.6 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 151.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 327.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 327.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 327.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 66.6 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 190.9 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 199.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 133.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 190.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 343.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 65.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 327.6 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 190.9 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 190.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 152.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 303.3 |
BN (mp-984) | <1 1 1> | <0 1 0> | 267.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 343.6 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 267.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 305.4 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 267.2 |
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 | -0.26355 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.50407 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.56333 |
Piezoelectric Modulus ‖eij‖max0.56333 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.89 | 0.00 | 0.00 |
0.00 | 3.82 | 0.00 |
0.00 | 0.00 | 3.93 |
Dielectric Tensor εij (total) |
||
---|---|---|
18.41 | 0.00 | 0.00 |
0.00 | 19.15 | 0.00 |
0.00 | 0.00 | 20.66 |
Polycrystalline dielectric constant
εpoly∞
3.88
|
Polycrystalline dielectric constant
εpoly
19.41
|
Refractive Index n1.97 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li4Mn3O8 (mp-780711) | 0.4900 | 0.026 | 3 |
MgV2O4 (mvc-12027) | 0.4863 | 0.123 | 3 |
MgMn2O4 (mvc-14518) | 0.4711 | 0.134 | 3 |
Na4PtO4 (mp-760492) | 0.4807 | 0.060 | 3 |
Ca(WO2)2 (mvc-7095) | 0.4903 | 0.322 | 3 |
Li3Ti2Cu3O10 (mp-849652) | 0.4926 | 0.088 | 4 |
Li3Ti2Mn3O10 (mp-762872) | 0.4981 | 0.044 | 4 |
Li3Fe2(CuO4)2 (mp-781767) | 0.4670 | 0.069 | 4 |
Li4Mn2Cu3O10 (mp-849495) | 0.4314 | 0.074 | 4 |
Li2CuSbO5 (mp-753557) | 0.5127 | 0.065 | 4 |
Cr3N4 (mp-1014365) | 0.4968 | 0.191 | 2 |
Fe3O4 (mp-715438) | 0.5562 | 0.108 | 2 |
Cr3O4 (mp-772696) | 0.6168 | 0.082 | 2 |
Cr3S4 (mp-1077959) | 0.5749 | 0.001 | 2 |
Cr3S4 (mp-964) | 0.5734 | 0.001 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Y_sv Zr_sv O |
Final Energy/Atom-7.8913 eV |
Corrected Energy-123.9884 eV
-123.9884 eV = -118.3701 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)