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-2.670 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. |
Density4.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.595 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> | 201.5 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 67.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 271.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 355.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 158.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 158.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 39.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 54.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 271.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 316.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 67.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 134.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 325.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 158.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 197.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 325.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 276.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 39.5 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 172.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 153.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 307.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 39.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 54.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 197.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 158.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 79.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 316.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 230.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 271.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 217.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 67.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 197.5 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 197.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 197.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 134.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 197.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 355.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 197.5 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 197.5 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 197.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 158.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 217.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 271.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 197.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 271.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 316.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 271.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 271.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 118.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 316.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.14720 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.14720 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.14720 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.46 | 0.00 | 0.00 |
0.00 | 4.46 | 0.00 |
0.00 | 0.00 | 4.72 |
Dielectric Tensor εij (total) |
||
---|---|---|
15.32 | 0.00 | 0.00 |
0.00 | 15.32 | 0.00 |
0.00 | 0.00 | 23.37 |
Polycrystalline dielectric constant
εpoly∞
4.54
|
Polycrystalline dielectric constant
εpoly
18.00
|
Refractive Index n2.13 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg(NiO2)2 (mvc-12383) | 0.3588 | 0.005 | 3 |
Ca(NiO2)2 (mvc-12187) | 0.2985 | 0.054 | 3 |
Li2TeO4 (mp-13843) | 0.2892 | 0.000 | 3 |
Ca(NiO2)2 (mvc-15332) | 0.2861 | 0.052 | 3 |
Ca(NiO2)2 (mvc-12096) | 0.3550 | 0.081 | 3 |
LiNbZnO4 (mp-6146) | 0.0987 | 0.003 | 4 |
LiCuTeO4 (mp-755347) | 0.2265 | 0.069 | 4 |
LiNbZnO4 (mp-18037) | 0.0990 | 0.003 | 4 |
LiNbCoO4 (mp-777452) | 0.1166 | 0.000 | 4 |
LiNbFeO4 (mp-771803) | 0.1303 | 0.232 | 4 |
Mn3O4 (mp-715513) | 0.3790 | 0.000 | 2 |
Mn3O4 (mp-566607) | 0.3754 | 0.000 | 2 |
Co3O4 (mp-559191) | 0.5639 | 0.046 | 2 |
Mn3O4 (mp-18759) | 0.3742 | 0.000 | 2 |
FeO2 (mp-1097003) | 0.5475 | 0.273 | 2 |
Li4Nb2V3Fe3O16 (mp-762676) | 0.4666 | 0.016 | 5 |
Li4V2Cr3Fe3O16 (mp-770523) | 0.4605 | 1.075 | 5 |
Li4V3Ni3(WO8)2 (mp-777059) | 0.4686 | 0.032 | 5 |
Li4V2Co3Cu3O16 (mp-763156) | 0.4577 | 0.088 | 5 |
Li4V3Co3(WO8)2 (mp-763152) | 0.4622 | 0.263 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.6969 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7016 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6998 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6940 | 0.466 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.6985 | 0.031 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Nb_pv O |
Final Energy/Atom-7.8809 eV |
Corrected Energy-238.6255 eV
-238.6255 eV = -220.6654 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 6.7234 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)