Final Magnetic Moment1.000 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-2.351 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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 ToLi2SiO3 + CuO |
Band Gap0.000 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 198.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 271.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 271.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 32.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 291.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 54.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 194.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 162.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 221.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 356.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 189.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 227.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 227.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 194.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 252.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 324.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 221.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 256.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 324.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 227.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 216.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 331.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 171.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 97.3 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 97.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 259.5 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 252.7 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 198.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 259.5 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 216.9 |
BN (mp-984) | <1 1 1> | <1 1 1> | 274.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 271.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 324.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 32.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 265.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 315.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 162.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 221.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 162.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 256.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 324.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 256.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 227.1 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 295.1 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 256.8 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 252.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 259.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 64.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 221.3 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3PO4 (mp-2878) | 0.2603 | 0.001 | 3 |
LiFeO2 (mp-850511) | 0.3088 | 0.080 | 3 |
Li3VO4 (mp-583094) | 0.2065 | 0.003 | 3 |
Ag3PS4 (mp-12459) | 0.2957 | 0.000 | 3 |
Li3PS4 (mp-1097036) | 0.2015 | 0.016 | 3 |
Li2FeSiO4 (mp-763645) | 0.1696 | 0.005 | 4 |
Li2CoSiO4 (mp-763485) | 0.1772 | 0.015 | 4 |
Li2CoSiO4 (mp-763470) | 0.1428 | 0.020 | 4 |
Li2ZnSiO4 (mp-17288) | 0.1671 | 0.000 | 4 |
Li2SiNiO4 (mp-767916) | 0.1648 | 0.026 | 4 |
CdP2 (mp-913) | 0.6601 | 0.000 | 2 |
SnN (mvc-13927) | 0.6681 | 0.301 | 2 |
ZnP2 (mp-680550) | 0.6024 | 0.190 | 2 |
ZnP2 (mp-1392) | 0.6324 | 0.004 | 2 |
CdP2 (mp-12112) | 0.6590 | 0.000 | 2 |
Si (mp-16220) | 0.5747 | 0.339 | 1 |
Si (mp-971661) | 0.5469 | 0.082 | 1 |
C (mp-1078845) | 0.6655 | 0.266 | 1 |
C (mp-1080826) | 0.6598 | 0.299 | 1 |
Si (mp-1095269) | 0.5855 | 0.096 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv Si O |
Final Energy/Atom-6.1419 eV |
Corrected Energy-207.7779 eV
-207.7779 eV = -196.5413 eV (uncorrected energy) - 11.2366 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)