Final Magnetic Moment0.001 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-3.026 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. |
Density3.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMgPO4 + Ba2Mg(PO4)2 + Li3PO4 |
Band Gap5.639 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 MauguinP3 [147] |
Hall-P 3 |
Point Group3 |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 67.6 |
C (mp-48) | <1 0 0> | <1 0 0> | 293.7 |
C (mp-48) | <1 0 1> | <1 0 0> | 293.7 |
C (mp-48) | <1 1 0> | <1 0 1> | 129.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 292.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 157.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 110.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 256.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 110.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 330.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 157.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 330.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 146.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 293.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 202.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 110.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 67.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 86.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 247.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 190.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 157.7 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 202.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 110.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 67.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 293.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 172.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 112.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 110.1 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 67.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 330.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 146.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 293.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 254.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 202.4 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 146.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 183.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 110.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 172.3 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 110.1 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 90.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 190.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 293.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 90.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 127.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 292.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 202.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 110.1 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 269.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 112.7 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Li_sv Mg_pv P O |
Final Energy/Atom-6.7491 eV |
Corrected Energy-99.9837 eV
Uncorrected energy = -94.4877 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -99.9837 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)