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-3.109 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.111 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. |
Density6.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrLaGa3O7 + Mg(GaO2)2 + La4Ga2O9 + MgO |
Band Gap1.509 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 152.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 216.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 152.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 108.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 298.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 216.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 216.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 325.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 244.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 27.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 298.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 271.1 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 154.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 189.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 154.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 216.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 216.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 54.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 325.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 216.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 189.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 325.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 162.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 108.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 271.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 81.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 162.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 352.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 189.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 216.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 352.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 298.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 352.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 352.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 325.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 244.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 298.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 352.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 108.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 352.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 27.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 81.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 162.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 27.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 352.5 |
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 |
---|---|---|---|
Ca4Mn4O11 (mp-698549) | 0.5573 | 0.061 | 3 |
Ba5Bi5O13 (mp-674987) | 0.6814 | 0.056 | 3 |
La18Ni12O41 (mp-868889) | 0.7189 | 0.057 | 3 |
La7Mn8O23 (mp-763886) | 0.5506 | 0.236 | 3 |
La4Mn4O11 (mp-763616) | 0.6878 | 0.121 | 3 |
RbHfMg6O7 (mp-1033646) | 0.7344 | 0.383 | 4 |
RbHfMg6O7 (mp-1098247) | 0.7402 | 0.383 | 4 |
Sr2La14Mg4(Ga4O15)3 (mp-686724) | 0.6127 | 0.103 | 5 |
Sr2La14Mg4(Ga4O15)3 (mp-686367) | 0.1096 | 0.119 | 5 |
SrLa11Mg3Ga9O34 (mp-677725) | 0.2090 | 0.110 | 5 |
SrLa9MgGa9O29 (mp-677649) | 0.2556 | 0.084 | 5 |
Sr2La14Mg2Ga14O45 (mp-686382) | 0.4496 | 0.119 | 5 |
SrLa9Mg2Ga6(FeO14)2 (mp-705586) | 0.3418 | 0.114 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv La Mg_pv Ga_d O |
Final Energy/Atom-7.1159 eV |
Corrected Energy-436.6002 eV
-436.6002 eV = -412.7223 eV (uncorrected energy) - 23.8779 eV (MP Anion Correction)
|
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)