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 OrderingAFM |
Formation Energy / Atom-2.750 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. |
Density3.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Cr2O3 |
Band Gap2.739 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 MauguinP4322 [95] |
HallP 4cw 2c |
Point Group422 |
Crystal Systemtetragonal |
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 1> | 336.9 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 217.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 229.1 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 217.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 194.4 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 144.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 259.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 45.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 162.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 229.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 259.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 229.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 91.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 320.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 162.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 217.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 137.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 91.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 129.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 162.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 183.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 217.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 45.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 162.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 56.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 64.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 324.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 45.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 56.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 45.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 229.1 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 324.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 320.8 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 336.9 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 259.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 229.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 32.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 45.8 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 56.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 292.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 280.7 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 259.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 144.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 183.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 274.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 336.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 162.2 |
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 | 0.02105 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.02105 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.02105 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.10 | 0.00 | 0.00 |
0.00 | 4.10 | 0.00 |
0.00 | 0.00 | 4.07 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.20 | 0.00 | 0.00 |
0.00 | 9.20 | 0.00 |
0.00 | 0.00 | 9.94 |
Polycrystalline dielectric constant
εpoly∞
4.09
|
Polycrystalline dielectric constant
εpoly
9.45
|
Refractive Index n2.02 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn2SiO4 (mp-558096) | 0.3491 | 0.145 | 3 |
Co2SiO4 (mp-19071) | 0.3431 | 0.064 | 3 |
AlV2O4 (mp-1040497) | 0.3256 | 0.124 | 3 |
Co2SiO4 (mp-561534) | 0.3402 | 0.064 | 3 |
CaTi2O4 (mvc-6563) | 0.2899 | 0.182 | 3 |
LiAlFeO4 (mp-772390) | 0.2768 | 0.098 | 4 |
LiVSiO4 (mp-767794) | 0.1780 | 0.059 | 4 |
LiVSiO4 (mp-767033) | 0.2835 | 0.044 | 4 |
LiCoSiO4 (mp-763594) | 0.0831 | 0.101 | 4 |
LiFeSiO4 (mp-762687) | 0.1297 | 0.068 | 4 |
Fe3O4 (mp-715491) | 0.5069 | 0.015 | 2 |
Mn3N4 (mp-1080204) | 0.4903 | 0.073 | 2 |
Cr3N4 (mp-1014358) | 0.4687 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.5079 | 0.057 | 2 |
Fe3O4 (mp-31770) | 0.4961 | 0.015 | 2 |
Li2CoNi(PO4)2 (mp-761996) | 0.4321 | 0.016 | 5 |
Li4MnNi3(PO4)4 (mp-767260) | 0.4393 | 0.006 | 5 |
Li4CoNi3(PO4)4 (mp-853138) | 0.4358 | 0.013 | 5 |
Li2CoCu(PO4)2 (mp-769707) | 0.4440 | 0.046 | 5 |
Li2FeNi(PO4)2 (mp-769706) | 0.4362 | 0.002 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.4906 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.4818 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.4870 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.4874 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.4870 | 0.661 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Si O |
Final Energy/Atom-7.3157 eV |
Corrected Energy-224.1283 eV
-224.1283 eV = -204.8396 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.0520 eV (MP Advanced 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)