Final Magnetic Moment14.000 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-2.642 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density3.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnPO4 + LiVPO4 |
Band Gap2.501 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 176.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 205.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 323.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 251.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 213.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 261.7 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 233.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 71.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 246.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 117.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 213.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 293.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 259.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 284.8 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 174.4 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 87.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 201.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 201.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 284.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 264.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 246.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 117.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 164.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 261.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 261.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 251.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 164.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 352.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 323.3 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 284.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 164.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 201.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 201.5 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 302.3 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 233.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 64.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 164.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 324.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 194.5 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 194.5 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 291.7 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 201.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 147.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 194.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 151.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 235.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 259.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 117.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 323.3 |
Al (mp-134) | <1 0 0> | <1 1 1> | 261.7 |
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 |
---|---|---|---|
V2SiO4 (mp-772381) | 0.2212 | 0.000 | 3 |
Mn2SiO4 (mp-18928) | 0.1958 | 0.000 | 3 |
Na2BeF4 (mp-3318) | 0.2775 | 0.000 | 3 |
Ca2GeO4 (mp-560647) | 0.2426 | 0.000 | 3 |
Ca2SiO4 (mp-4481) | 0.2008 | 0.000 | 3 |
LiNiPO4 (mp-763217) | 0.1288 | 0.050 | 4 |
LiMnPO4 (mp-18997) | 0.0789 | 0.000 | 4 |
LiMgPO4 (mp-9625) | 0.1326 | 0.000 | 4 |
LiVPO4 (mp-25637) | 0.0804 | 0.012 | 4 |
LiTiPO4 (mp-504106) | 0.1332 | 0.346 | 4 |
Fe3S4 (mp-21515) | 0.7024 | 0.197 | 2 |
Cr3N4 (mp-1014379) | 0.6843 | 0.105 | 2 |
Mn3N4 (mp-1080204) | 0.6756 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.5876 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.6967 | 0.060 | 2 |
Li4Mn3V(PO4)4 (mp-761418) | 0.0608 | 0.003 | 5 |
Li2VFe(PO4)2 (mp-861602) | 0.0683 | 0.004 | 5 |
Li4TiMn3(PO4)4 (mp-767296) | 0.0709 | 0.079 | 5 |
Li4V3Co(PO4)4 (mp-765840) | 0.0672 | 0.032 | 5 |
Li2MnV(PO4)2 (mp-761609) | 0.0549 | 0.003 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.1007 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.0972 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.1008 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.0809 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.1021 | 0.031 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv V_pv P O |
Final Energy/Atom-7.1741 eV |
Corrected Energy-218.6361 eV
Uncorrected energy = -200.8761 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.668 eV/atom x 1.0 atoms) = -1.6680 eV
Composition-based energy adjustment (-1.700 eV/atom x 3.0 atoms) = -5.1000 eV
Corrected energy = -218.6361 eV
|
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)