Final Magnetic Moment5.001 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-2.646 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density4.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnNbO4 |
Band Gap2.780 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 MauguinP4322 [95] |
HallP 4cw 2c |
Point Group422 |
Crystal Systemtetragonal |
sign indicates spin ↑ ↓
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 201.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 271.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 348.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 348.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 154.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 164.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 309.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 54.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 273.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 309.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 218.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 134.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 328.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 154.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 193.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 259.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 38.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 54.7 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 273.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 328.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 309.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 54.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 273.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 309.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 154.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 218.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 67.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 193.7 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 193.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 134.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 193.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 348.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 193.7 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 193.7 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 193.7 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 154.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 218.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 271.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 271.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 309.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 271.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 271.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 116.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 309.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 309.9 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 271.1 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 271.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 309.9 |
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 |
---|---|---|---|
Co2GeO4 (mp-561853) | 0.1674 | 0.083 | 3 |
YV2O4 (mvc-16805) | 0.1852 | 0.145 | 3 |
Y(FeO2)2 (mvc-16797) | 0.1675 | 0.096 | 3 |
Y(CoO2)2 (mvc-16795) | 0.1854 | 0.195 | 3 |
Mn2AlO4 (mvc-11666) | 0.1846 | 0.112 | 3 |
LiVNiO4 (mp-771631) | 0.1828 | 0.001 | 4 |
LiNbCoO4 (mp-772384) | 0.1022 | 0.024 | 4 |
LiNbFeO4 (mp-772339) | 0.0800 | 0.006 | 4 |
LiNbNiO4 (mp-779181) | 0.1219 | 0.020 | 4 |
LiNbVO4 (mp-761817) | 0.0690 | 0.037 | 4 |
Fe3O4 (mp-715491) | 0.2553 | 0.020 | 2 |
Fe3O4 (mp-567124) | 0.2523 | 0.020 | 2 |
Fe3O4 (mp-650112) | 0.2674 | 0.041 | 2 |
Fe3O4 (mp-31770) | 0.2300 | 0.020 | 2 |
Fe3O4 (mp-716052) | 0.2525 | 0.016 | 2 |
Li4Cr3Ni3(TeO8)2 (mp-761407) | 0.3432 | 0.003 | 5 |
Li4Fe3Ni3(TeO8)2 (mp-773382) | 0.3273 | 0.009 | 5 |
Li4Fe3Co3(TeO8)2 (mp-849468) | 0.3456 | 0.012 | 5 |
TaTi9Al3Zn23O48 (mp-686614) | 0.3423 | 0.054 | 5 |
TaTi9Al3Zn23O48 (mp-695545) | 0.3466 | 0.053 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.5858 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.5751 | 0.030 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.5811 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.5798 | 0.062 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.5857 | 0.012 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Nb_pv O |
Final Energy/Atom-7.8618 eV |
Corrected Energy-238.0909 eV
-238.0909 eV = -220.1309 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 6.7234 eV (MP Advanced 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)