Final Magnetic Moment13.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.594 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density5.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2WO4 + TiMnO3 + Li4WO5 + W |
Band Gap0.502 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 1> | 272.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 290.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 290.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 238.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 129.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 161.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 225.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 275.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 161.4 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 207.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 120.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 129.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 290.5 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 275.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 355.0 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 1> | 204.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 274.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 207.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 258.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 258.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 238.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 206.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 298.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 298.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 161.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 355.0 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 274.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 302.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 206.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 290.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 302.0 |
GaSe (mp-1943) | <1 0 1> | <1 1 1> | 218.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 258.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 355.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 258.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 161.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 129.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 290.5 |
BN (mp-984) | <1 1 1> | <0 1 0> | 298.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 302.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 355.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 161.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 238.5 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 178.9 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 161.4 |
SiC (mp-7631) | <0 0 1> | <1 -1 1> | 272.6 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 290.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 161.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 129.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 355.0 |
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 |
---|---|---|---|
Li7W5O16 (mp-771579) | 0.3233 | 0.031 | 3 |
Ca(CoO2)2 (mvc-5503) | 0.3271 | 0.266 | 3 |
Ca(CoO2)2 (mvc-5217) | 0.3291 | 0.282 | 3 |
CaMn2O4 (mvc-5849) | 0.3605 | 0.195 | 3 |
Ca(WO2)2 (mvc-10486) | 0.3519 | 0.499 | 3 |
Li7Mn3(WO8)2 (mp-771587) | 0.1874 | 0.107 | 4 |
Li7Cr3(WO8)2 (mp-771537) | 0.2136 | 0.057 | 4 |
Li7Fe3(WO8)2 (mp-771510) | 0.2315 | 0.090 | 4 |
Li7Nb2Fe3O16 (mp-769877) | 0.2300 | 0.111 | 4 |
Li2Mn3NbO8 (mp-771807) | 0.2217 | 0.015 | 4 |
Si3N4 (mp-641539) | 0.4873 | 0.288 | 2 |
P4Ru (mp-27173) | 0.5279 | 0.000 | 2 |
Ge3N4 (mp-641541) | 0.4638 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.4977 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.5035 | 0.227 | 2 |
Li4Mn3Fe3(WO8)2 (mp-764443) | 0.2067 | 0.063 | 5 |
Li4Ti2V3Sn3O16 (mp-761964) | 0.2054 | 0.108 | 5 |
Li4Ti3Fe3(WO8)2 (mp-775133) | 0.1395 | 0.276 | 5 |
Li4Ti3Mn3Nb2O16 (mp-776061) | 0.1987 | 0.042 | 5 |
Li4Ti3Nb2Fe3O16 (mp-775999) | 0.2059 | 0.018 | 5 |
Li3MnFeCo(PO4)3 (mp-764912) | 0.6934 | 0.282 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6801 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.6902 | 0.599 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6872 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6890 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Mn_pv W_pv O |
Final Energy/Atom-7.5554 eV |
Corrected Energy-236.5321 eV
-236.5321 eV = -211.5510 eV (uncorrected energy) - 13.7446 eV (MP Advanced Correction) - 11.2366 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)