Final Magnetic Moment1.001 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-2.454 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.078 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. |
Density3.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiP4WO12 |
Band Gap3.849 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 200.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 249.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 172.3 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 218.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 249.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 249.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 96.2 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 172.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 311.2 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 259.2 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 201.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 258.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 288.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 258.4 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 -1> | 258.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 288.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 259.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 249.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 259.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 155.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 288.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 311.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 311.1 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 243.0 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 201.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 267.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 259.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 311.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 258.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 200.3 |
GaSe (mp-1943) | <1 0 0> | <1 1 -1> | 201.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 259.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 259.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 200.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 249.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 259.2 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 207.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 259.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 249.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 259.2 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 169.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 259.2 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 207.4 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 -1> | 258.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 186.7 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 124.5 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 -1> | 258.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 259.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 311.1 |
Al (mp-134) | <1 1 0> | <0 1 0> | 259.2 |
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 |
---|---|---|---|
V2P3O10 (mp-540351) | 0.3646 | 0.116 | 3 |
Fe(PO3)2 (mp-649683) | 0.3832 | 0.218 | 3 |
Co2P3O10 (mp-25658) | 0.3442 | 0.123 | 3 |
Fe2P3O10 (mp-540498) | 0.3306 | 0.277 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.3881 | 0.366 | 3 |
LiMo(PO3)4 (mp-705007) | 0.3551 | 0.076 | 4 |
LiFe(PO3)4 (mp-31873) | 0.3708 | 0.158 | 4 |
Li3Fe(PO3)8 (mp-31887) | 0.3731 | 0.062 | 4 |
LiNi4P7O24 (mp-705375) | 0.3476 | 0.128 | 4 |
MgCu(PO3)4 (mvc-1735) | 0.3731 | 0.008 | 4 |
Cr19O48 (mp-850874) | 0.6247 | 0.167 | 2 |
Cr5O12 (mp-19575) | 0.7443 | 0.142 | 2 |
LiMnV(P2O7)2 (mp-764454) | 0.4269 | 0.007 | 5 |
LiVCr(P2O7)2 (mp-767608) | 0.4062 | 0.003 | 5 |
LiVFe(P2O7)2 (mp-767272) | 0.3966 | 0.001 | 5 |
Li2MnV(PO4)3 (mp-770135) | 0.4241 | 0.216 | 5 |
LiVFe(P2O7)2 (mp-765127) | 0.4370 | 0.161 | 5 |
InBP2H5NO9 (mp-752709) | 0.6605 | 0.000 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4447 | 0.003 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6768 | 0.028 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5078 | 0.041 | 6 |
Ca2Al2FeSi3HO13 (mp-743780) | 0.6775 | 0.091 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7214 | 0.000 | 7 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6329 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv P W_pv O |
Final Energy/Atom-7.0714 eV |
Corrected Energy-279.9349 eV
Uncorrected energy = -254.5709 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV
Corrected energy = -279.9349 eV
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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)