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-2.229 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.689 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. |
Density2.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeCO3 + Li3PO4 + Li2CO3 + FeO + Cr3Fe(PO4)6 + C |
Band Gap2.432 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 MauguinPm [6] |
HallP 2y |
Point Groupm |
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) | <1 0 0> | <1 1 -1> | 236.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 194.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 163.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 170.2 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 246.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 333.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 194.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 166.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 278.1 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 81.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 177.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 324.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 163.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 259.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 88.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 129.8 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 177.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 324.5 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 266.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 278.1 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 203.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 64.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 259.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 278.1 |
BN (mp-984) | <0 0 1> | <1 1 0> | 214.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 333.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 259.6 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 278.1 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 1 0> | 255.3 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 278.1 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 278.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 203.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 324.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 64.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 222.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 177.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 194.7 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 324.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 129.8 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 177.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 255.3 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 163.8 |
TiO2 (mp-2657) | <1 0 0> | <1 1 -1> | 236.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 255.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 324.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 166.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 222.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 222.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 324.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 177.8 |
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 |
---|---|---|---|
Hg2SeO5 (mp-30123) | 0.7163 | 0.000 | 3 |
Li3Si2Bi3O10 (mp-757200) | 0.6826 | 0.053 | 4 |
Li3B5(HO5)2 (mp-707105) | 0.6819 | 0.000 | 4 |
Na3Ca(BO2)5 (mp-614628) | 0.6609 | 0.002 | 4 |
Li3Ni(BO2)5 (mp-771081) | 0.6769 | 0.092 | 4 |
NaLiCO3 (mp-556783) | 0.6449 | 0.000 | 4 |
Li3MnPCO7 (mp-767316) | 0.1738 | 0.249 | 5 |
Li3CoPCO7 (mp-767928) | 0.2198 | 0.187 | 5 |
Li3CoPCO7 (mp-767912) | 0.1987 | 0.173 | 5 |
Li3FePCO7 (mp-767888) | 0.1766 | 0.162 | 5 |
Li3MnPCO7 (mp-767881) | 0.1753 | 0.283 | 5 |
Li12MnFe3P4(CO7)4 (mp-767694) | 0.0719 | 0.042 | 6 |
Li12Cr3FeP4(CO7)4 (mp-767736) | 0.0816 | 1.139 | 6 |
Li12Mn3FeP4(CO7)4 (mp-767262) | 0.0937 | 0.047 | 6 |
Li6CrFeP2(CO7)2 (mp-767286) | 0.0460 | 0.965 | 6 |
Li6MnFeP2(CO7)2 (mp-767285) | 0.0847 | 0.046 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Fe_pv P C O |
Final Energy/Atom-6.5600 eV |
Corrected Energy-370.9944 eV
-370.9944 eV = -341.1183 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 10.2120 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)