Final Magnetic Moment12.000 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-2.591 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.091 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. |
Density3.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + LiMnF4 + MnF2 |
Band Gap1.208 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | 155.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 140.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 155.1 |
AlN (mp-661) | <0 0 1> | <1 -1 -1> | 109.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 112.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 124.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 212.9 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 172.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 205.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 207.1 |
GaAs (mp-2534) | <1 0 0> | <1 -1 -1> | 164.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 187.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 227.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 310.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 172.6 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 172.6 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 82.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 98.0 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 207.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 245.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 245.1 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 0> | 201.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 248.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 140.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 217.1 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 298.5 |
KCl (mp-23193) | <1 1 0> | <0 1 -1> | 172.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 196.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 124.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 155.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 187.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 279.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 252.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 1> | 214.0 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 310.7 |
ZnSe (mp-1190) | <1 0 0> | <1 -1 -1> | 164.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 187.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 227.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 -1> | 164.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 162.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 287.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 224.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 227.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 98.0 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 246.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 308.3 |
LiF (mp-1138) | <1 0 0> | <1 -1 -1> | 164.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 162.3 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 287.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 217.1 |
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) |
|||||
---|---|---|---|---|---|
-0.13996 | 0.13386 | -0.14067 | 0.10407 | 0.00907 | -0.10990 |
-0.06463 | -0.03149 | -0.11918 | 0.04128 | 0.06496 | 0.15127 |
0.18573 | 0.11436 | 0.03189 | 0.07217 | -0.08983 | 0.01021 |
Piezoelectric Modulus ‖eij‖max0.30382 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.94 | -0.06 | -0.25 |
-0.06 | 2.30 | -0.08 |
-0.25 | -0.08 | 3.27 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.88 | 0.03 | -0.44 |
0.03 | 4.36 | -0.12 |
-0.44 | -0.12 | 7.65 |
Polycrystalline dielectric constant
εpoly∞
3.17
|
Polycrystalline dielectric constant
εpoly
6.96
|
Refractive Index n1.78 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cu3(TeO5)2 (mp-755032) | 0.7072 | 0.051 | 3 |
LiVF4 (mp-766911) | 0.4852 | 0.089 | 3 |
LiFeF4 (mp-776495) | 0.5885 | 0.080 | 3 |
Mn3V2O10 (mp-772479) | 0.6340 | 0.100 | 3 |
Te3(PdBr)4 (mp-638749) | 0.6276 | 0.000 | 3 |
Li3V4O11F (mp-853141) | 0.7330 | 0.076 | 4 |
LiFe3(OF3)2 (mp-773569) | 0.6194 | 0.098 | 4 |
MnTl2As2S5 (mp-557979) | 0.7494 | 0.213 | 4 |
ZnGe2WO6 (mvc-8429) | 0.7497 | 0.147 | 4 |
LiVOF3 (mp-764237) | 0.6690 | 0.259 | 4 |
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-6.0378 eV |
Corrected Energy-78.9013 eV
-78.9013 eV = -72.4542 eV (uncorrected energy) - 5.0426 eV (MP Advanced Correction) - 1.4046 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)