Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.138 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density3.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3AlF6 + Li3PO4 + AlPO4 |
Band Gap5.913 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 [2] |
Hall-P 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 276.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 306.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 290.1 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 192.4 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 104.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 138.3 |
AlN (mp-661) | <1 0 1> | <1 -1 -1> | 196.6 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 138.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 211.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 211.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 243.3 |
GaAs (mp-2534) | <1 1 1> | <1 -1 -1> | 295.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 172.9 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 207.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 204.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 184.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 211.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 290.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 240.5 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 0> | 292.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 105.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 290.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 0> | 125.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 211.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 276.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 272.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 70.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 217.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 192.4 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 347.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 243.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 203.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 138.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 242.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 172.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 342.8 |
CdS (mp-672) | <1 1 0> | <1 -1 -1> | 49.2 |
CdS (mp-672) | <1 0 0> | <1 -1 -1> | 196.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 237.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 237.4 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 243.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 238.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 211.0 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 306.1 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 306.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 282.6 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 282.6 |
Ag (mp-124) | <1 0 0> | <1 1 -1> | 288.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 237.4 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 150.2 |
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 |
---|---|---|---|
ZnCrO4 (mp-770569) | 0.4721 | 0.000 | 3 |
PRhO4 (mp-28870) | 0.4537 | 0.000 | 3 |
MgCrO4 (mp-19120) | 0.4591 | 0.891 | 3 |
Mg2V2O7 (mp-566195) | 0.4710 | 0.001 | 3 |
MnCrO4 (mp-769937) | 0.4619 | 0.059 | 3 |
Li2Mn(PO4)2 (mp-761601) | 0.4097 | 0.005 | 4 |
Li2Fe(PO4)2 (mp-761516) | 0.4267 | 0.179 | 4 |
ZnCrSiO5 (mvc-3237) | 0.3615 | 0.102 | 4 |
ZnCoSiO5 (mvc-3231) | 0.3920 | 0.162 | 4 |
LiCrPO5 (mp-540292) | 0.3645 | 0.107 | 4 |
CrO2 (mvc-11581) | 0.6372 | 0.351 | 2 |
VO2 (mp-777469) | 0.5177 | 0.038 | 2 |
VO2 (mvc-6918) | 0.5730 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.5170 | 0.387 | 2 |
Fe5O8 (mp-543082) | 0.6266 | 0.163 | 2 |
LiCoSO4F (mp-942701) | 0.5659 | 0.006 | 5 |
LiNiSO4F (mp-942700) | 0.5248 | 0.001 | 5 |
Li6MnV3(PO4)6 (mp-775325) | 0.5728 | 0.030 | 5 |
Li6MnV3(PO4)6 (mp-778983) | 0.5745 | 0.027 | 5 |
Li3MnV(PO4)3 (mp-778888) | 0.5550 | 0.044 | 5 |
NaCa4TaTi4(SiO5)5 (mp-694049) | 0.7076 | 0.002 | 6 |
Ca10Ta3Ti4Al3(SiO5)10 (mp-534838) | 0.7011 | 0.006 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6801 | 0.114 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6481 | 0.008 | 6 |
Ca5Ti3NbAl(SiO5)5 (mp-720340) | 0.6986 | 0.007 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Al P O F |
Final Energy/Atom-6.8214 eV |
Corrected Energy-115.5626 eV
Uncorrected energy = -109.1426 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-0.462 eV/atom x 2.0 atoms) = -0.9240 eV
Corrected energy = -115.5626 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)