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 OrderingNM |
Formation Energy / Atom-2.243 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.185 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. |
Density2.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeCO3 + Li3PO4 |
Band Gap4.236 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%)
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 1 1> | <0 0 1> | 331.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 110.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 262.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 314.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 63.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 314.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 188.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 80.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 174.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 241.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 250.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 165.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 174.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 314.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 276.3 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 80.0 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 174.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 262.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 250.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 314.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 167.1 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 276.3 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 209.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 160.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 221.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 262.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 251.9 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 262.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 174.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 188.9 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 87.3 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 240.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 188.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 262.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 125.9 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 174.7 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 314.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 231.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 314.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 221.0 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 160.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 331.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 87.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 314.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 331.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 174.7 |
C (mp-66) | <1 1 0> | <0 1 0> | 250.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 331.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 314.9 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 167.1 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2Ti2O5 (mp-779729) | 0.6933 | 0.035 | 3 |
Zn(Bi19O30)2 (mp-773918) | 0.7338 | 0.029 | 3 |
NaLiCO3 (mp-559533) | 0.6135 | 0.000 | 4 |
CaAlBO4 (mp-559759) | 0.6562 | 0.000 | 4 |
NaLiCO3 (mp-557375) | 0.5915 | 0.000 | 4 |
NaLiCO3 (mp-556783) | 0.4947 | 0.000 | 4 |
Na3B3H2O7 (mp-720583) | 0.6424 | 0.000 | 4 |
Bi19O30 (mp-773884) | 0.7405 | 0.050 | 2 |
Li3FePCO7 (mp-767885) | 0.0692 | 0.226 | 5 |
Li3MnPCO7 (mp-767884) | 0.1037 | 0.255 | 5 |
Li3MnPCO7 (mp-767876) | 0.1026 | 0.256 | 5 |
Li3FePCO7 (mp-767875) | 0.0880 | 0.185 | 5 |
Li3MnPCO7 (mp-767871) | 0.1282 | 0.064 | 5 |
Li6MnCrP2(CO7)2 (mp-767287) | 0.3605 | 0.062 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773539) | 0.3318 | 0.211 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773931) | 0.3197 | 0.206 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773772) | 0.2975 | 0.047 | 6 |
NaLi5Mn2P2(CO7)2 (mp-774181) | 0.3465 | 0.182 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv P C O |
Final Energy/Atom-6.5367 eV |
Corrected Energy-370.5038 eV
-370.5038 eV = -339.9076 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 10.9320 eV (MP Advanced Correction)
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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)