Final Magnetic Moment18.000 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-2.523 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density4.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnVO4 + V3O5 + LiNbO3 + Mn4Nb2O9 + Li3VO4 |
Band Gap0.539 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 272.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 284.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 221.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 238.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 157.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 221.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 272.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 347.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 174.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 290.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 298.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 119.4 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 133.9 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 259.4 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 272.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 174.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 324.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 347.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 201.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 204.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 290.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 347.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 232.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 58.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 324.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 -1> | 324.2 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 324.2 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 194.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 298.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 221.0 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 259.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 58.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 347.3 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 290.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 284.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 284.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 157.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 126.3 |
Ag (mp-124) | <1 1 1> | <0 1 -1> | 324.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 214.8 |
GaSe (mp-1943) | <1 0 1> | <1 1 -1> | 210.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 174.2 |
BN (mp-984) | <1 0 1> | <0 1 -1> | 259.4 |
BN (mp-984) | <1 1 0> | <1 -1 0> | 299.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 284.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 -1> | 259.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 298.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 232.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 315.7 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca(MoO2)2 (mvc-6227) | 0.3271 | 0.228 | 3 |
MgMn2O4 (mp-705625) | 0.3322 | 0.050 | 3 |
Li9Mn15O32 (mp-769450) | 0.3271 | 0.866 | 3 |
Zn(MoO2)2 (mvc-6365) | 0.3230 | 0.206 | 3 |
Mg(SnO2)2 (mvc-9750) | 0.3075 | 0.242 | 3 |
Li2TiMn3O8 (mp-771575) | 0.1988 | 0.112 | 4 |
Li2Co3WO8 (mp-775180) | 0.2320 | 0.102 | 4 |
Li4Fe5Sb3O16 (mp-770140) | 0.2250 | 0.040 | 4 |
Li4Nb3Fe5O16 (mp-770110) | 0.1823 | 0.078 | 4 |
Li4Mn5V3O16 (mp-773194) | 0.1788 | 0.230 | 4 |
Si3N4 (mp-641539) | 0.4926 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.4594 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.5090 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.4739 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.5143 | 0.785 | 2 |
Li4Mn3Nb2Cr3O16 (mp-771688) | 0.1699 | 0.018 | 5 |
Li4Mn3Nb2Fe3O16 (mp-770941) | 0.1572 | 0.024 | 5 |
Li4Nb2Ni3Sn3O16 (mp-763981) | 0.2073 | 0.092 | 5 |
Li4Mn3Nb2Co3O16 (mp-763519) | 0.1398 | 0.072 | 5 |
Li4Mn3Ni3(WO8)2 (mp-765303) | 0.1787 | 0.029 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7451 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Nb_pv V_pv O |
Final Energy/Atom-7.5382 eV |
Corrected Energy-232.3935 eV
-232.3935 eV = -211.0683 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.0886 eV (MP Advanced Correction)
|
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)