Final Magnetic Moment5.000 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-2.528 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.092 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. |
Density2.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Fe2(PO4)3 + Li3PO4 |
Band Gap1.925 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 266.0 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 93.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 354.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 177.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 288.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 301.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 216.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 288.9 |
Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 225.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 216.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 216.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 177.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 225.9 |
Ag (mp-124) | <1 1 1> | <1 1 -1> | 150.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 354.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 310.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 354.7 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 301.2 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 301.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 301.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 310.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 216.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 150.6 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 288.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 177.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 216.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 216.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 354.7 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 266.0 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 288.9 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 288.9 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 150.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 221.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 310.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 133.0 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 0> | 216.6 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 216.6 |
LaF3 (mp-905) | <1 0 1> | <1 0 1> | 279.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 221.7 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 150.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 216.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 133.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 133.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 177.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 266.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 261.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 216.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 354.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 301.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 279.7 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr7Al12O25 (mp-685242) | 0.6218 | 0.108 | 3 |
Ti2CdO6 (mp-676240) | 0.6133 | 0.541 | 3 |
Li2Cr2O7 (mp-772666) | 0.6153 | 0.077 | 3 |
Si2Ag6O7 (mp-541728) | 0.6025 | 0.047 | 3 |
Ag6Ge2O7 (mp-15487) | 0.6471 | 0.006 | 3 |
Li2CoSi3O8 (mp-764963) | 0.5881 | 0.070 | 4 |
LiMnPO4 (mp-861491) | 0.5843 | 0.070 | 4 |
CrHg3(SO2)2 (mp-565438) | 0.4979 | 0.346 | 4 |
LiSnPO4 (mp-757885) | 0.5559 | 0.078 | 4 |
CaSn2(PO4)2 (mvc-9564) | 0.5828 | 0.060 | 4 |
K2LiVPO6 (mp-764301) | 0.5085 | 0.081 | 5 |
Ce4Si4N7ClO3 (mp-677082) | 0.6065 | 0.029 | 5 |
Nd4Si4N7ClO3 (mp-677703) | 0.6011 | 0.005 | 5 |
Pr4Si4N7ClO3 (mp-699390) | 0.6067 | 0.000 | 5 |
KNaLi2(SO4)2 (mp-14484) | 0.6317 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv P O |
Final Energy/Atom-6.5464 eV |
Corrected Energy-400.0012 eV
-400.0012 eV = -366.5960 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 10.9320 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)