Final Magnetic Moment8.000 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-2.274 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density3.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2O3 + LiF |
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 MauguinCm [8] |
HallC 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 175.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 159.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 254.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 318.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 104.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 140.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 156.2 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 223.1 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 223.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 172.2 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 148.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 212.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 260.3 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 156.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 156.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 211.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 140.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 172.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 312.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 208.3 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 156.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 104.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 140.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 140.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 70.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 175.9 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 244.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 254.8 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 297.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 309.3 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 101.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 70.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 175.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 223.1 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 318.5 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 260.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 281.4 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 191.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 35.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.7 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 175.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 244.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 316.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 208.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 244.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 1> | 244.6 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 223.1 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 208.3 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 297.5 |
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 |
---|---|---|---|
Li7Mn17O32 (mp-699179) | 0.2514 | 0.016 | 3 |
MgMn2O4 (mvc-10048) | 0.2507 | 0.025 | 3 |
MgMn2O4 (mvc-10190) | 0.2514 | 0.035 | 3 |
Mn2ZnO4 (mvc-10371) | 0.2410 | 0.048 | 3 |
DyMn2O4 (mp-1096958) | 0.2281 | 0.124 | 3 |
Li8Mn15CrO32 (mp-770529) | 0.2629 | 0.011 | 4 |
Li2Mn3WO8 (mp-763966) | 0.2580 | 0.057 | 4 |
Li2MnOF3 (mp-767095) | 0.2580 | 0.036 | 4 |
Li2TiMn3O8 (mp-775166) | 0.2610 | 0.017 | 4 |
Li3Mn3O3F5 (mp-766975) | 0.2432 | 0.064 | 4 |
Fe3O4 (mp-715491) | 0.5084 | 0.015 | 2 |
P4Ru (mp-27173) | 0.5004 | 0.000 | 2 |
Fe3O4 (mp-650112) | 0.4802 | 0.057 | 2 |
Fe3O4 (mp-31770) | 0.5000 | 0.015 | 2 |
Fe3O4 (mp-716052) | 0.5184 | 0.073 | 2 |
Li4Mn3Nb2Cr3O16 (mp-771688) | 0.3040 | 0.018 | 5 |
Li4Cr3Sn3(TeO8)2 (mp-775684) | 0.3011 | 0.086 | 5 |
Li4Mn3Nb2Fe3O16 (mp-770941) | 0.2922 | 0.024 | 5 |
Li4Cr3Cu3(TeO8)2 (mp-770549) | 0.3002 | 0.020 | 5 |
TaTi9Al3Zn23O48 (mp-695545) | 0.3032 | 0.053 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7235 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7283 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7328 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7312 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7312 | 0.661 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv O F |
Final Energy/Atom-6.7070 eV |
Corrected Energy-104.8348 eV
-104.8348 eV = -93.8977 eV (uncorrected energy) - 6.7234 eV (MP Advanced Correction) - 4.2137 eV (MP Anion 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)