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 OrderingAFM |
Formation Energy / Atom-2.665 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density3.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2O3 + MnF2 + LiF |
Band Gap0.538 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) | <1 0 1> | <0 0 1> | 126.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 317.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 264.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 264.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 331.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 178.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 253.8 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 266.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 190.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 104.0 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 159.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 214.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 107.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 263.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 142.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 159.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 63.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 317.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 142.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 285.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 319.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 221.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 131.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 107.1 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 264.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 264.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 142.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 159.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 71.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 178.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 165.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 263.1 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 328.9 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 264.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 71.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 178.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 264.3 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 328.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 107.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 264.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 285.5 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 197.3 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 104.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 71.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 178.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 356.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 214.1 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 213.1 |
GaSe (mp-1943) | <1 0 1> | <1 0 -1> | 213.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 190.4 |
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 |
---|---|---|---|
Ca(FeO2)2 (mvc-6160) | 0.3418 | 0.544 | 3 |
MgMn2O4 (mvc-10190) | 0.3367 | 0.549 | 3 |
Mn2ZnO4 (mvc-10371) | 0.3379 | 1.062 | 3 |
Ca(FeO2)2 (mvc-10385) | 0.3437 | 1.056 | 3 |
DyMn2O4 (mp-1096958) | 0.3452 | 0.124 | 3 |
Li2Mn3WO8 (mp-763966) | 0.2758 | 0.057 | 4 |
Li3V3O5F3 (mp-766656) | 0.2643 | 0.084 | 4 |
Li2MnOF3 (mp-767095) | 0.2562 | 0.036 | 4 |
LiMn2O3F (mp-766865) | 0.2432 | 0.083 | 4 |
Li2Mn4O5F3 (mp-763883) | 0.2738 | 0.091 | 4 |
Si3N4 (mp-641539) | 0.5533 | 0.288 | 2 |
FeP4 (mp-27164) | 0.5488 | 0.001 | 2 |
P4Ru (mp-27173) | 0.5017 | 0.000 | 2 |
Ge3N4 (mp-641541) | 0.5339 | 0.208 | 2 |
Fe3O4 (mp-650112) | 0.5273 | 0.060 | 2 |
Li4Mn3Nb2V3O16 (mp-775656) | 0.2870 | 0.042 | 5 |
Li4Fe2Ni3Sb3O16 (mp-764048) | 0.2688 | 0.045 | 5 |
Li4Mn3Nb2Fe3O16 (mp-770941) | 0.2895 | 0.024 | 5 |
Li4Mn3Nb2Co3O16 (mp-763519) | 0.2898 | 0.072 | 5 |
Li4Mn3Sn2Sb3O16 (mp-775607) | 0.2879 | 0.060 | 5 |
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-6.0942 eV |
Corrected Energy-184.9376 eV
-184.9376 eV = -170.6388 eV (uncorrected energy) - 10.0851 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)