Final Magnetic Moment34.999 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-2.450 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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. |
Density3.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2O3 + Mn3O4 + MnF2 + LiF |
Band Gap0.531 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 204.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 290.1 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 68.2 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 222.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 123.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 161.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 193.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 354.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 295.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 194.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 273.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 222.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 161.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 322.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 96.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 225.6 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 252.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 246.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 225.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 322.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 96.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 273.0 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 204.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 225.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 64.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 311.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 324.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 308.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 -1> | 222.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 225.6 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 222.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 295.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 194.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 64.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 185.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 308.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 331.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 263.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 185.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 185.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 -1> | 222.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 328.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 136.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 -1> | 222.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 225.6 |
Ag (mp-124) | <1 1 0> | <0 1 -1> | 74.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 259.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 311.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 185.0 |
BN (mp-984) | <1 0 1> | <1 -1 1> | 223.8 |
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 |
---|---|---|---|
Zn(SnO2)2 (mvc-5313) | 0.3742 | 0.134 | 3 |
Na4Ti5O12 (mp-760184) | 0.3431 | 0.036 | 3 |
Cu(PtS2)2 (mp-28888) | 0.4159 | 0.000 | 3 |
Zn(WO2)2 (mvc-10000) | 0.4109 | 0.393 | 3 |
CaMn2O4 (mvc-10378) | 0.3463 | 0.079 | 3 |
Li4Ni8O9F7 (mp-764792) | 0.2515 | 0.067 | 4 |
Li4Mn8O13F3 (mp-766808) | 0.3463 | 0.041 | 4 |
Li2Mn4O5F3 (mp-767032) | 0.1753 | 0.078 | 4 |
Li4Fe5Sb3O16 (mp-770140) | 0.3375 | 0.040 | 4 |
Li4Nb3Fe5O16 (mp-770110) | 0.3441 | 0.077 | 4 |
FeP4 (mp-27164) | 0.5475 | 0.001 | 2 |
P4Ru (mp-27173) | 0.5262 | 0.000 | 2 |
Ge3N4 (mp-641541) | 0.5721 | 0.208 | 2 |
NiP4 (mp-769108) | 0.5341 | 0.078 | 2 |
MnP4 (mp-769096) | 0.5660 | 0.053 | 2 |
Li4Mn3V2Sb3O16 (mp-775695) | 0.3613 | 0.061 | 5 |
Li4V3Cu3(SbO8)2 (mp-771539) | 0.3655 | 0.070 | 5 |
Li4Mn3Fe2Sb3O16 (mp-775443) | 0.3330 | 0.062 | 5 |
Li4Ti3Mn3(WO8)2 (mp-772490) | 0.3348 | 0.061 | 5 |
Li4Mn3Sn2Sb3O16 (mp-775607) | 0.3482 | 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-6.5803 eV |
Corrected Energy-204.0161 eV
-204.0161 eV = -184.2487 eV (uncorrected energy) - 13.4468 eV (MP Advanced Correction) - 6.3206 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)