Final Magnetic Moment5.012 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.921 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.061 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. |
Density2.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO + LiF |
Band Gap0.591 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 MauguinP3m1 [156] |
HallP 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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> | <0 0 1> | 178.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 235.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 246.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 141.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 113.0 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 250.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 200.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 216.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 147.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 329.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 291.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 329.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 329.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 150.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 226.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 226.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 178.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 94.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 226.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 9.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 188.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 178.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 150.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 147.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 263.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 226.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 226.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 178.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 178.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 113.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 329.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 250.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 291.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 84.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 28.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 113.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 329.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 207.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 216.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 295.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 263.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 178.9 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 250.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 207.1 |
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 | 0.00000 | -0.17507 | -0.16768 |
-0.16768 | 0.16768 | 0.00000 | -0.17506 | 0.00000 | 0.00000 |
-0.35486 | -0.35486 | 1.05881 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.17172 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.56 | -0.00 | 0.00 |
-0.00 | 2.56 | 0.00 |
0.00 | 0.00 | 2.07 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.72 | -0.00 | -0.00 |
-0.00 | 5.72 | 0.00 |
-0.00 | 0.00 | 5.72 |
Polycrystalline dielectric constant
εpoly∞
2.40
|
Polycrystalline dielectric constant
εpoly
5.72
|
Refractive Index n1.55 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3CuF4 (mp-752895) | 0.3923 | 0.100 | 3 |
Li2CrO3 (mp-770149) | 0.3978 | 0.072 | 3 |
CaSnN2 (mp-1029633) | 0.3854 | 0.000 | 3 |
Mg2NbN3 (mp-1029408) | 0.4069 | 0.031 | 3 |
Mg2VN3 (mp-1029368) | 0.4248 | 0.000 | 3 |
Li4MnV3O8 (mp-771529) | 0.3868 | 0.108 | 4 |
LiMn5O5F (mp-764332) | 0.3414 | 0.089 | 4 |
Li4VFe3O8 (mp-773243) | 0.3817 | 0.084 | 4 |
Li5CoOF5 (mp-853165) | 0.3322 | 0.037 | 4 |
Li5NiOF5 (mp-765877) | 0.3421 | 0.074 | 4 |
PrH (mp-975657) | 0.5106 | 0.082 | 2 |
PmH (mp-863656) | 0.5745 | 0.000 | 2 |
MgO (mp-549706) | 0.5110 | 0.074 | 2 |
ZrN (mp-13126) | 0.6173 | 0.448 | 2 |
AcN (mp-866056) | 0.4919 | 0.000 | 2 |
C (mp-24) | 0.6817 | 0.833 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv O F |
Final Energy/Atom-5.2857 eV |
Corrected Energy-65.8115 eV
-65.8115 eV = -63.4283 eV (uncorrected energy) - 1.6809 eV (MP Advanced Correction) - 0.7023 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)