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-2.700 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. |
Density3.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.216 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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 104.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 220.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 303.4 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 248.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 137.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 32.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 142.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 27.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 173.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 88.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 82.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 133.1 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 290.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 161.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 173.8 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 127.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 237.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 225.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 139.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 208.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 189.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 27.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 137.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 139.1 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 161.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 173.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 193.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 44.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 55.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 331.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 133.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 219.4 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 221.9 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 189.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 133.1 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 290.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 133.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 290.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 189.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 139.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 257.9 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 127.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 354.7 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 257.9 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 133.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 220.7 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 257.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 173.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 297.0 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 96.7 |
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 | -0.22182 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.20278 | 0.00000 | 0.00000 |
-0.27704 | -0.38130 | 0.77693 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.90871 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.99 | 0.00 | 0.00 |
0.00 | 3.32 | 0.00 |
0.00 | 0.00 | 3.24 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.18 | 0.00 | 0.00 |
0.00 | 7.40 | 0.00 |
0.00 | 0.00 | 7.55 |
Polycrystalline dielectric constant
εpoly∞
3.18
|
Polycrystalline dielectric constant
εpoly
7.04
|
Refractive Index n1.78 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na3VO4 (mp-780545) | 0.2680 | 0.000 | 3 |
Li3CrO4 (mp-770632) | 0.2655 | 0.000 | 3 |
Na3AsO4 (mp-756044) | 0.2724 | 0.000 | 3 |
Li3VS4 (mp-755642) | 0.2683 | 0.037 | 3 |
Li3PO4 (mp-13725) | 0.1621 | 0.000 | 3 |
Li2FeSiO4 (mp-764344) | 0.1337 | 0.022 | 4 |
Li2MnSiO4 (mp-849394) | 0.1016 | 0.005 | 4 |
Li2SiNiO4 (mp-767915) | 0.1155 | 0.021 | 4 |
Li2FeSiO4 (mp-18968) | 0.0763 | 0.000 | 4 |
Li2MnSiO4 (mp-768020) | 0.1111 | 0.020 | 4 |
CdP2 (mp-913) | 0.5457 | 0.000 | 2 |
ZnP2 (mp-2782) | 0.5319 | 0.000 | 2 |
ZnP2 (mp-11025) | 0.5338 | 0.000 | 2 |
FeO (mp-781777) | 0.5628 | 0.947 | 2 |
CdP2 (mp-12112) | 0.5455 | 0.000 | 2 |
Si (mp-1079297) | 0.6753 | 0.072 | 1 |
Si (mp-971661) | 0.5536 | 0.080 | 1 |
C (mp-1078845) | 0.5957 | 0.266 | 1 |
C (mp-1080826) | 0.6214 | 0.299 | 1 |
Si (mp-1095269) | 0.6436 | 0.094 | 1 |
Explore more synthesis descriptions for materials of composition Li2MnSiO4.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Si O |
Final Energy/Atom-6.9127 eV |
Corrected Energy-239.1668 eV
-239.1668 eV = -221.2068 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)