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 OrderingFiM |
Formation Energy / Atom-2.711 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density3.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Li2MnSiO4 + Mn2SiO4 |
Band Gap2.869 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 MauguinAma2 [40] |
HallA 2 2a |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 175.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 263.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 307.8 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 80.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 203.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 242.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 307.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 219.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 131.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 351.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 219.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 351.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 44.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 219.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 219.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 307.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 219.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 131.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 351.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 351.8 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 123.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 115.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 131.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 307.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 307.8 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 247.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 351.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 242.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 263.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 351.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 351.8 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 271.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 203.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 131.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 131.9 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 307.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 123.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 135.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 231.2 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 231.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 219.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 219.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 307.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 263.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 263.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 307.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 115.6 |
C (mp-66) | <1 0 0> | <0 1 0> | 203.7 |
C (mp-66) | <1 1 0> | <0 1 1> | 161.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 44.0 |
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.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.72139 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.05473 | 0.00000 | 0.00000 |
0.17162 | 0.19378 | 0.02677 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.72139 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.09 | 0.00 | 0.00 |
0.00 | 3.20 | 0.00 |
0.00 | 0.00 | 3.11 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.32 | 0.00 | 0.00 |
0.00 | 9.45 | 0.00 |
0.00 | 0.00 | 8.95 |
Polycrystalline dielectric constant
εpoly∞
3.13
|
Polycrystalline dielectric constant
εpoly
9.91
|
Refractive Index n1.77 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na4P2O7 (mp-27579) | 0.7068 | 0.000 | 3 |
Li4SiO4 (mp-685863) | 0.5743 | 0.058 | 3 |
Na4NiO4 (mp-779378) | 0.7054 | 0.115 | 3 |
Na2Ge2O5 (mp-772811) | 0.7044 | 0.019 | 3 |
Zn4As2O9 (mp-29437) | 0.6817 | 0.008 | 3 |
Li2Co2Si2O7 (mp-763386) | 0.2390 | 0.073 | 4 |
LiMnPO4 (mp-761699) | 0.6079 | 0.048 | 4 |
Li2Fe2Si2O7 (mp-761405) | 0.2401 | 0.045 | 4 |
Li10Ge(PO6)2 (mp-721249) | 0.5979 | 0.084 | 4 |
Li2Si2Ni2O7 (mp-767331) | 0.2842 | 0.077 | 4 |
Li5Co2Cu2(PO4)4 (mp-766608) | 0.7410 | 0.061 | 5 |
Li7CuAs4ClO14 (mp-769204) | 0.6169 | 0.074 | 5 |
Sr2AlCr2GaO7 (mvc-312) | 0.6699 | 0.186 | 5 |
Na3Li2Al(SiO4)2 (mp-1020163) | 0.7473 | 0.000 | 5 |
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-7.2765 eV |
Corrected Energy-205.7433 eV
-205.7433 eV = -189.1879 eV (uncorrected energy) - 9.8321 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)